Cas no 1155084-48-2 (Ethyl 3-chloro-5-(chlorosulfonyl)benzoate)

Ethyl 3-chloro-5-(chlorosulfonyl)benzoate is a versatile intermediate in organic synthesis, primarily used in the preparation of pharmaceuticals, agrochemicals, and specialty chemicals. Its key structural features—a reactive chlorosulfonyl group and an ester moiety—enable efficient derivatization, making it valuable for constructing complex molecules. The compound's high purity and stability ensure consistent performance in reactions such as sulfonamide formation or nucleophilic substitutions. Its dual functionality allows for selective modifications, offering flexibility in synthetic routes. Suitable for controlled laboratory-scale applications, it is handled under standard safety protocols due to its reactive chlorosulfonyl group. This compound is particularly useful in medicinal chemistry for developing bioactive molecules.
Ethyl 3-chloro-5-(chlorosulfonyl)benzoate structure
1155084-48-2 structure
Product Name:Ethyl 3-chloro-5-(chlorosulfonyl)benzoate
CAS No:1155084-48-2
MF:C9H8Cl2O4S
MW:283.128419876099
MDL:MFCD12169517
CID:2118303
PubChem ID:43436800
Update Time:2025-06-14

Ethyl 3-chloro-5-(chlorosulfonyl)benzoate Chemical and Physical Properties

Names and Identifiers

    • 3-chloro-5-(chlorosulfonyl)Benzoic acid ethyl ester
    • ethyl 3-chloro-5-(chlorosulfonyl)benzoate
    • GS3042
    • Ethyl 3-chloro-5-(chlorosulfonyl)benzoate
    • MDL: MFCD12169517
    • Inchi: 1S/C9H8Cl2O4S/c1-2-15-9(12)6-3-7(10)5-8(4-6)16(11,13)14/h3-5H,2H2,1H3
    • InChI Key: SUEZEBLIQMOCLB-UHFFFAOYSA-N
    • SMILES: ClC1C=C(C(=O)OCC)C=C(C=1)S(=O)(=O)Cl

Computed Properties

  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 4
  • Heavy Atom Count: 16
  • Rotatable Bond Count: 4
  • Complexity: 349
  • Topological Polar Surface Area: 68.8

Ethyl 3-chloro-5-(chlorosulfonyl)benzoate Pricemore >>

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Additional information on Ethyl 3-chloro-5-(chlorosulfonyl)benzoate

Comprehensive Overview of Ethyl 3-chloro-5-(chlorosulfonyl)benzoate (CAS No. 1155084-48-2)

Ethyl 3-chloro-5-(chlorosulfonyl)benzoate (CAS No. 1155084-48-2) is a specialized organic compound widely utilized in pharmaceutical and agrochemical research. Its unique molecular structure, featuring both chlorosulfonyl and ester functional groups, makes it a versatile intermediate for synthesizing bioactive molecules. Researchers and manufacturers value this compound for its role in developing novel small-molecule inhibitors and crop protection agents, aligning with current trends in precision medicine and sustainable agriculture.

The growing demand for high-purity intermediates like Ethyl 3-chloro-5-(chlorosulfonyl)benzoate reflects industry shifts toward greener synthesis methods. Recent studies highlight its potential in catalyzed cross-coupling reactions, a hot topic in organic chemistry forums and patent applications. Its CAS No. 1155084-48-2 frequently appears in databases such as Reaxys and SciFinder, underscoring its relevance in drug discovery pipelines.

Analytical characterization of this compound involves advanced techniques like HPLC-MS and NMR spectroscopy, addressing common queries about quality control standards for synthetic intermediates. The chlorosulfonyl moiety enables selective derivatization, a feature explored in recent medicinal chemistry publications targeting kinase modulation. Such applications resonate with trending searches on "structure-activity relationships" and "fragment-based drug design."

From an industrial perspective, Ethyl 3-chloro-5-(chlorosulfonyl)benzoate exemplifies the shift toward scalable synthetic routes, a key concern in process chemistry discussions. Its stability under ambient storage conditions (a frequently searched topic) makes it practical for high-throughput screening workflows. Regulatory-compliant documentation for this compound often includes detailed spectral data and impurity profiles, meeting ICH Q3A guidelines.

Emerging applications in material science further expand its utility, particularly in designing functionalized polymers for optoelectronic devices. This interdisciplinary potential correlates with rising Google Scholar queries about "multifunctional aromatic building blocks." The compound's benzoate ester group also enables controlled release mechanisms, a concept gaining traction in formulation technology circles.

For synthetic chemists, CAS 1155084-48-2 represents a strategic starting material for constructing heterocyclic scaffolds, addressing persistent challenges in lead optimization. Its appearance in recent preclinical studies underscores its role in addressing undruggable targets – a trending focus area in oncology research. The compound's logP value and hydrogen bond acceptor count (frequently requested parameters) make it particularly valuable for blood-brain barrier penetration studies.

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