4-(4-Chloro-phenylsulfamoyl)-benzoic acid - ≥97% , CAS No.199181-50-5

CAS: 199181-50-5 Cat. No.: C1032056 Molecular Weight: 311.74 EC Number: 174-446-0 PubChem CID: 3326994

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1=CC(=CC=C1C(=O)O)S(=O)(=O)NC2=CC=C(C=C2)Cl
• IUPAC Name: 4-[(4-chlorophenyl)sulfamoyl]benzoic acid
• InChIKey: XCJFUMVQXOEQIJ-UHFFFAOYSA-N
• INCHI: 1S/C13H10ClNO4S/c14-10-3-5-11(6-4-10)15-20(18,19)12-7-1-9(2-8-12)13(16)17/h1-8,15H,(H,16,17)
• Isomeric SMILES: C1=CC(=CC=C1C(=O)O)S(=O)(=O)NC2=CC=C(C=C2)Cl
• PubChem CID: 3326994
• Molecular Weight: 311.74

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Sulfanilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Sulfanilides
• Intermediate Tree Nodes: Not available
• Direct Parent: Sulfanilides
• Alternative Parents: Benzenesulfonamides Benzoic acids Benzenesulfonyl compounds Benzoyl derivatives Chlorobenzenes Organosulfonamides Aryl chlorides Aminosulfonyl compounds Carboxylic acids Organooxygen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzenesulfonamide - Sulfanilide - Benzoic acid or derivatives - Benzoic acid - Benzenesulfonyl group - Benzoyl - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Organosulfonic acid amide - Sulfonyl - Aminosulfonyl compound - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as sulfanilides. These are organic aromatic compounds containing a sulfanilide moiety, with the general structure RS(=O)(=O)NC1=CC=CC=C1.
• 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: 311.740 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 311.002 Da
• Monoisotopic Mass: 311.002 Da
• Topological Polar Surface Area: 91.900 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 432.000
• 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