Cas no 103008-54-4 (Ethyl 2-(Chlorosulfonyl)benzoate)

Ethyl 2-(Chlorosulfonyl)benzoate is a versatile sulfonylating reagent commonly used in organic synthesis. Its key advantage lies in its dual functional groups—the chlorosulfonyl moiety and the ethyl ester—which facilitate efficient derivatization and incorporation into more complex molecules. The compound is particularly valuable in the preparation of sulfonamides, sulfonate esters, and other sulfonyl-containing intermediates. Its reactivity under mild conditions makes it suitable for applications in pharmaceuticals, agrochemicals, and specialty chemicals. The ethyl ester group enhances solubility in organic solvents, simplifying handling and reaction workup. Proper storage under anhydrous conditions is recommended to maintain stability.
Ethyl 2-(Chlorosulfonyl)benzoate structure
103008-54-4 structure
Product Name:Ethyl 2-(Chlorosulfonyl)benzoate
CAS No:103008-54-4
MF:C9H9ClO4S
MW:248.683360815048
CID:125383
PubChem ID:3763467
Update Time:2025-05-21

Ethyl 2-(Chlorosulfonyl)benzoate Chemical and Physical Properties

Names and Identifiers

    • Benzoic acid,2-(chlorosulfonyl)-, ethyl ester
    • 2-Chlorosulfonylbenzoicacid ethyl ester
    • Benzoic acid, 2-(chlorosulfonyl)-, ethyl ester (9CI)
    • Ethyl 2-(chlorosulfonyl)benzoate
    • 103008-54-4
    • ETHYL2-(CHLOROSULFONYL)BENZOATE
    • YYVLJSYHJIQREA-UHFFFAOYSA-N
    • EN300-35954
    • AKOS000126093
    • SCHEMBL2458287
    • CS-0216186
    • 2-carboethoxybenzenesulfonyl chloride
    • Ethyl 2-chlorosulfonylbenzoate
    • Ethyl 2-(Chlorosulfonyl)benzoate
    • Inchi: 1S/C9H9ClO4S/c1-2-14-9(11)7-5-3-4-6-8(7)15(10,12)13/h3-6H,2H2,1H3
    • InChI Key: YYVLJSYHJIQREA-UHFFFAOYSA-N
    • SMILES: ClS(C1C=CC=CC=1C(=O)OCC)(=O)=O

Computed Properties

  • Exact Mass: 247.99107
  • Monoisotopic Mass: 247.991
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 4
  • Heavy Atom Count: 15
  • Rotatable Bond Count: 4
  • Complexity: 320
  • 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: 2.8
  • Topological Polar Surface Area: 68.8?2

Experimental Properties

  • PSA: 60.44
  • LogP: 2.87160

Ethyl 2-(Chlorosulfonyl)benzoate Pricemore >>

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Additional information on Ethyl 2-(Chlorosulfonyl)benzoate

Ethyl 2-(Chlorosulfonyl)benzoate: A Comprehensive Overview

Ethyl 2-(Chlorosulfonyl)benzoate, with the CAS number 103008-54-4, is a compound of significant interest in the fields of organic chemistry and materials science. This compound, often referred to as Ethyl 2-(Chlorosulfonyl)benzoate, has garnered attention due to its unique chemical properties and potential applications in various industries. The chlorosulfonyl group attached to the benzoate structure imparts distinctive reactivity and functionality, making it a valuable molecule for research and development.

The synthesis of Ethyl 2-(Chlorosulfonyl)benzoate involves a series of carefully controlled reactions. Researchers have explored various methodologies to optimize its production, ensuring high purity and yield. Recent studies have focused on green chemistry approaches, aiming to minimize environmental impact while maintaining efficiency. The use of sulfonating agents and chlorinating reagents plays a pivotal role in the formation of this compound, highlighting its importance in modern chemical synthesis.

One of the most intriguing aspects of Ethyl 2-(Chlorosulfonyl)benzoate is its versatility in chemical reactions. The compound exhibits reactivity under both thermal and photochemical conditions, making it suitable for a wide range of applications. For instance, it has been utilized as an intermediate in the synthesis of advanced materials, such as polymers and coatings. Its ability to undergo nucleophilic substitution reactions has further expanded its utility in organic synthesis.

Recent advancements in computational chemistry have provided deeper insights into the electronic structure and reactivity of Ethyl 2-(Chlorosulfonyl)benzoate. Quantum mechanical calculations have revealed that the chlorosulfonyl group significantly alters the electronic distribution of the molecule, enhancing its electrophilic character. This understanding has paved the way for innovative applications in catalysis and drug design.

In terms of industrial applications, Ethyl 2-(Chlorosulfonyl)benzoate has shown promise in the agrochemical sector. Its derivatives have been investigated for their potential as herbicides and fungicides, offering a sustainable alternative to traditional chemical agents. Furthermore, its role as a building block in pharmaceutical chemistry cannot be overlooked. Researchers are actively exploring its use in designing bioactive molecules with improved pharmacokinetic properties.

The environmental impact of Ethyl 2-(Chlorosulfonyl)benzoate has also been a topic of recent research. Studies have focused on its biodegradation pathways and toxicity profiles to ensure safe handling and disposal. These efforts align with global initiatives to promote environmentally friendly chemical practices.

In conclusion, Ethyl 2-(Chlorosulfonyl)benzoate (CAS No: 103008-54-4) stands out as a versatile and valuable compound with diverse applications across multiple disciplines. Its unique chemical properties, combined with ongoing advancements in synthetic and computational techniques, position it as a key player in future innovations. As research continues to unfold, this compound is expected to contribute significantly to the development of new materials, pharmaceuticals, and agrochemicals.

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