Cas no 681260-21-9 (5-TERT-BUTYL-2-PROPOXY-BENZENESULFONYL CHLORIDE)
5-TERT-BUTYL-2-PROPOXY-BENZENESULFONYL CHLORIDE Chemical and Physical Properties
Names and Identifiers
-
- 5-TERT-BUTYL-2-PROPOXY-BENZENESULFONYL CHLORIDE
- 5-TERT-BUTYL-2-PROPOXYBENZENESULFONYL CHLORIDE
- 5-TERT-BUTYL-2-PROPOXYBENZENE-1-SULFONYL CHLORIDE
- AKOS016016258
- D82448
- MFCD03789028
- CS-0152056
- 5-(tert-Butyl)-2-propoxybenzene-1-sulfonyl chloride
- BS-17417
- 5-(tert-Butyl)-2-propoxybenzene-1-sulfonylchloride
- 681260-21-9
-
- MDL: MFCD03789028
- Inchi: 1S/C13H19ClO3S/c1-5-8-17-11-7-6-10(13(2,3)4)9-12(11)18(14,15)16/h6-7,9H,5,8H2,1-4H3
- InChI Key: GMILGTOTIRSNBL-UHFFFAOYSA-N
- SMILES: ClS(C1=C(C=CC(=C1)C(C)(C)C)OCCC)(=O)=O
Computed Properties
- Exact Mass: 290.07400
- Monoisotopic Mass: 290.074
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 18
- Rotatable Bond Count: 5
- Complexity: 353
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 4.5
- Topological Polar Surface Area: 51.8?2
Experimental Properties
- PSA: 51.75000
- LogP: 4.78120
5-TERT-BUTYL-2-PROPOXY-BENZENESULFONYL CHLORIDE Customs Data
- HS CODE:2909309090
- Customs Data:
China Customs Code:
2909309090Overview:
2909309090 Other aromatic ethers and their halogenated derivatives\sulfonation\Nitrated derivative(Including nitrosative derivatives).Regulatory conditions:nothing.VAT:17.0%.Tax refund rate:9.0%.MFN tariff:5.5%.general tariff:30.0%
Declaration elements:
Product Name, component content, use to
Summary:
2909309090 other aromatic ethers and their halogenated, sulphonated, nitrated or nitrosated derivatives VAT:17.0% Tax rebate rate:9.0% Supervision conditions:none MFN tariff:5.5% General tariff:30.0%
5-TERT-BUTYL-2-PROPOXY-BENZENESULFONYL CHLORIDE Pricemore >>
| Related Categories | No. | Product Name | Cas No. | Purity | Specification | Price | update time | Inquiry |
|---|---|---|---|---|---|---|---|---|
| Fluorochem | 015799-250mg |
5-tert-Butyl-2-propoxy-benzenesulfonyl chloride |
681260-21-9 | 250mg |
£160.00 | 2022-03-01 | ||
| Fluorochem | 015799-2g |
5-tert-Butyl-2-propoxy-benzenesulfonyl chloride |
681260-21-9 | 2g |
£598.00 | 2022-03-01 | ||
| Fluorochem | 015799-1g |
5-tert-Butyl-2-propoxy-benzenesulfonyl chloride |
681260-21-9 | 1g |
£372.00 | 2022-03-01 | ||
| Ambeed | A676279-100mg |
5-(tert-Butyl)-2-propoxybenzene-1-sulfonyl chloride |
681260-21-9 | 95+% | 100mg |
$57.0 | 2025-04-17 | |
| Ambeed | A676279-250mg |
5-(tert-Butyl)-2-propoxybenzene-1-sulfonyl chloride |
681260-21-9 | 95+% | 250mg |
$102.0 | 2025-04-17 | |
| Ambeed | A676279-1g |
5-(tert-Butyl)-2-propoxybenzene-1-sulfonyl chloride |
681260-21-9 | 95+% | 1g |
$275.0 | 2025-04-17 | |
| SHANG HAI XIAN DING Biotechnology Co., Ltd. | B-YU663-50mg |
5-TERT-BUTYL-2-PROPOXY-BENZENESULFONYL CHLORIDE |
681260-21-9 | 95+% | 50mg |
686.0CNY | 2021-07-18 | |
| SHANG HAI XIAN DING Biotechnology Co., Ltd. | B-YU663-200mg |
5-TERT-BUTYL-2-PROPOXY-BENZENESULFONYL CHLORIDE |
681260-21-9 | 95+% | 200mg |
1715.0CNY | 2021-07-18 | |
| SHANG HAI XIAN DING Biotechnology Co., Ltd. | B-YU663-250mg |
5-TERT-BUTYL-2-PROPOXY-BENZENESULFONYL CHLORIDE |
681260-21-9 | 95+% | 250mg |
661CNY | 2021-05-07 | |
| SHANG HAI XIAN DING Biotechnology Co., Ltd. | B-YU663-100mg |
5-TERT-BUTYL-2-PROPOXY-BENZENESULFONYL CHLORIDE |
681260-21-9 | 95+% | 100mg |
281CNY | 2021-05-07 |
5-TERT-BUTYL-2-PROPOXY-BENZENESULFONYL CHLORIDE Related Literature
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Michael Kappl,Paul M. Young,Daniela Traini,Sanyog Jain RSC Adv., 2016,6, 25789-25798
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Kui Wu,Zhihua Yang,Shilie Pan Dalton Trans., 2015,44, 19856-19864
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Yang Xu,Min Wang,Donghui Wei,Rongqiang Tian,Zheng Duan,Fran?ois Mathey Dalton Trans., 2019,48, 5523-5526
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Chandran Rajendran,Govindaswamy Satishkumar,Charlotte Lang,Eric M. Gaigneaux Catal. Sci. Technol., 2020,10, 2583-2592
-
R. M. Pemberton,J. P. Hart,T. T. Mottram Analyst, 2001,126, 1866-1871
Additional information on 5-TERT-BUTYL-2-PROPOXY-BENZENESULFONYL CHLORIDE
Introduction to 5-TERT-BUTYL-2-PROPOXY-BENZENESULFONYL CHLORIDE (CAS No. 681260-21-9)
5-TERT-BUTYL-2-PROPOXY-BENZENESULFONYL CHLORIDE, identified by the Chemical Abstracts Service Number (CAS No.) 681260-21-9, is a specialized organic compound that has garnered significant attention in the field of pharmaceutical chemistry and synthetic organic chemistry. This compound belongs to the class of sulfonate chlorides, which are widely utilized as intermediates in the synthesis of various biologically active molecules. The presence of both a tert-butyl group and a propoxy substituent on the benzene ring imparts unique electronic and steric properties, making it a valuable building block for the development of novel therapeutic agents.
The tert-butyl group, characterized by its bulky nature, introduces steric hindrance that can influence the reactivity and selectivity of subsequent chemical transformations. This feature is particularly advantageous in medicinal chemistry, where precise control over molecular interactions is often required to optimize drug efficacy and reduce off-target effects. On the other hand, the propoxy moiety contributes to the compound's solubility and metabolic stability, factors that are critical for the pharmacokinetic profile of drug candidates.
In recent years, there has been a surge in research focused on developing novel sulfonamide-based drugs due to their broad spectrum of biological activities. Sulfonamides are known for their antimicrobial, anti-inflammatory, and anticancer properties, among others. The compound 5-TERT-BUTYL-2-PROPOXY-BENZENESULFONYL CHLORIDE serves as an excellent precursor for synthesizing sulfonamides by reacting with amines or amine derivatives. This reaction typically proceeds via nucleophilic substitution, where the chloride leaving group is displaced by an amine nitrogen.
One of the most compelling applications of this compound is in the field of oncology. Researchers have been exploring sulfonamide derivatives as potential inhibitors of kinases and other enzymes involved in cancer cell proliferation. The 5-TERT-BUTYL-2-PROPOXY-BENZENESULFONYL CHLORIDE intermediate allows for the rapid construction of complex sulfonamide structures that can be fine-tuned to target specific oncogenic pathways. For instance, modifications at the propoxy position can alter hydrophobicity and binding affinity, while the tert-butyl group can enhance solubility and bioavailability.
Furthermore, advancements in computational chemistry have enabled more efficient design and optimization of sulfonamide-based drugs. Molecular modeling studies have shown that compounds derived from 5-TERT-BUTYL-2-PROPOXY-BENZENESULFONYL CHLORIDE can exhibit high binding affinity to target proteins, making them promising candidates for further development. These computational approaches complement traditional synthetic strategies by providing insights into molecular interactions at an atomic level.
The pharmaceutical industry has also been leveraging green chemistry principles to improve the sustainability of drug synthesis. The use of 5-TERT-BUTYL-2-PROPOXY-BENZENESULFONYL CHLORIDE as an intermediate aligns with these efforts by enabling multistep syntheses under mild conditions with high yields. This not only reduces waste generation but also minimizes energy consumption, aligning with global initiatives to promote environmentally friendly chemical processes.
In conclusion, 5-TERT-BUTYL-2-PROPOXY-BENZENESULFONYL CHLORIDE (CAS No. 681260-21-9) represents a versatile and valuable intermediate in modern pharmaceutical research. Its unique structural features make it an ideal candidate for synthesizing sulfonamide-based drugs with potential applications across various therapeutic areas. As research continues to uncover new biological targets and synthetic methodologies, this compound is poised to play a pivotal role in the next generation of drug discovery and development.
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