5-Chloro-3-(chlorosulfonyl)-2-methylbenzoic acid - ≥95% , CAS No.1423028-58-3

CAS: 1423028-58-3 Cat. No.: C1250373 Molecular Weight: 269.1 EC Number: 970-197-4

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC1=C(C=C(C=C1S(=O)(=O)Cl)Cl)C(=O)O
• IUPAC Name: 5-chloro-3-chlorosulfonyl-2-methylbenzoic acid
• InChIKey: GMDYJDXVZIMUFO-UHFFFAOYSA-N
• INCHI: 1S/C8H6Cl2O4S/c1-4-6(8(11)12)2-5(9)3-7(4)15(10,13)14/h2-3H,1H3,(H,11,12)
• Molecular Weight: 269.1

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: Halobenzoic acids 3-halobenzoic acids Benzoic acids Benzoyl derivatives Toluenes Chlorobenzenes Aryl chlorides Sulfonyls Sulfonyl chlorides Organosulfonic acids and derivatives Carboxylic acids Organooxygen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzenesulfonyl chloride - Halobenzoic acid - 3-halobenzoic acid - Halobenzoic acid or derivatives - 3-halobenzoic acid or derivatives - Benzoic acid or derivatives - Benzoic acid - Benzoyl - Toluene - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Sulfonyl - Sulfonyl halide - Sulfonyl chloride - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organohalogen compound - Organochloride - Organooxygen compound - Organosulfur compound - 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

• Molecular Weight: 269.100 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 267.936 Da
• Monoisotopic Mass: 267.936 Da
• Topological Polar Surface Area: 79.800 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 348.000
• 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