3-(Chlorosulfonyl)benzoic acid - ≥97% , CAS No.4025-64-3

CAS: 4025-64-3 Cat. No.: C138801 Molecular Weight: 220.63 EC Number: 223-692-8

GRADE & PURITY ≥97%

Synonyms

AKOS000120997 | m-(Chlorosulfonyl)benzoic acid | AS-15739 | 3-Carboxyphenylsulfonyl chloride | N-Acetylisonicotinylhydrazide | 3-(Chlorosulfonyl)benzoicAcid | 3-Carboxybenzenesulfonyl chloride | 2-cyclopentaneacetic acid | NSC 44616 | 16.alpha.-Bromoepian

Storage

Argon charged,Room temperature

Shipped In

Normal

Overview

product description：

3-(Chlorosulfonyl)benzoic acid is a sulfonyl halide. It participates in the synthesis of novel anthranilic acid class of PPARδ (Peroxisome proliferator-activated receptor δ) partial agonists.

Specifications

Synonyms

AKOS000120997 | m-(Chlorosulfonyl)benzoic acid | AS-15739 | 3-Carboxyphenylsulfonyl chloride | N-Acetylisonicotinylhydrazide | 3-(Chlorosulfonyl)benzoicAcid | 3-Carboxybenzenesulfonyl chloride | 2-cyclopentaneacetic acid | NSC 44616 | 16.alpha.-Bromoepian

Specifications & Purity

≥97%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 488185436
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488185436
• Canonical Smiles: C1=CC(=CC(=C1)S(=O)(=O)Cl)C(=O)O
• IUPAC Name: 3-chlorosulfonylbenzoic acid
• InChIKey: LMRKXSDOAFUINK-UHFFFAOYSA-N
• INCHI: 1S/C7H5ClO4S/c8-13(11,12)6-3-1-2-5(4-6)7(9)10/h1-4H,(H,9,10)
• Isomeric SMILES: C1=CC(=CC(=C1)S(=O)(=O)Cl)C(=O)O
• WGK Germany: 3
• Molecular Weight: 220.63
• Reaxy-Rn: 2645465
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2645465&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzenesulfonyl compounds
        • Level5 Benzenesulfonyl halides
          • Level6 Benzenesulfonyl chlorides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzenesulfonyl compounds
• Intermediate Tree Nodes: Benzenesulfonyl halides
• Direct Parent: Benzenesulfonyl chlorides
• Alternative Parents: Benzoic acids Benzoyl derivatives Sulfonyls Sulfonyl chlorides Organosulfonic acids and derivatives Monocarboxylic acids and derivatives Carboxylic acids Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzenesulfonyl chloride - Benzoic acid or derivatives - Benzoic acid - Benzoyl - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl chloride - Sulfonyl halide - Sulfonyl - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organosulfur compound - Organooxygen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzenesulfonyl chlorides. These are aromatic compounds containing a benzenesulfonyl group, where the sulfonyl moiety is singly boned to a chloride atom.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Solubility: Soluble in methanol
• Sensitivity: Moisture sensitive
• Melt Point(°C): 128-138℃
• Molecular Weight: 220.630 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 219.96 Da
• Monoisotopic Mass: 219.96 Da
• Topological Polar Surface Area: 79.800 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 292.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1