2-Chloro-5-{[(4-methylphenyl)sulfonyl]amino}benzoic acid , CAS No.1178769-30-6

CAS: 1178769-30-6 Cat. No.: C968111 PubChem CID: 50894379

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CC1=CC=C(C=C1)S(=O)(=O)NC2=CC(=C(C=C2)Cl)C(=O)O
• IUPAC Name: 2-chloro-5-[(4-methylphenyl)sulfonylamino]benzoic acid
• InChIKey: XCBNCLQVGDKNEQ-UHFFFAOYSA-N
• INCHI: 1S/C14H12ClNO4S/c1-9-2-5-11(6-3-9)21(19,20)16-10-4-7-13(15)12(8-10)14(17)18/h2-8,16H,1H3,(H,17,18)
• Isómeros SMILES: CC1=CC=C(C=C1)S(=O)(=O)NC2=CC(=C(C=C2)Cl)C(=O)O
• PubChem CID: 50894379

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Toluenes
        • Level5 Tosyl compounds
          • Level6 P-toluenesulfonamides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Toluenes
• Intermediate Tree Nodes: Tosyl compounds
• Direct Parent: P-toluenesulfonamides
• Alternative Parents: 2-halobenzoic acids Benzenesulfonamides Halobenzoic acids Sulfanilides Benzoic acids Benzenesulfonyl compounds Benzoyl derivatives 1-carboxy-2-haloaromatic compounds Chlorobenzenes Organosulfonamides Aryl chlorides Aminosulfonyl compounds Vinylogous halides Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Organooxygen compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: P-toluenesulfonamide - Sulfanilide - 2-halobenzoic acid or derivatives - Benzenesulfonamide - Halobenzoic acid or derivatives - 2-halobenzoic acid - Halobenzoic acid - Benzenesulfonyl group - Benzoic acid or derivatives - Benzoic acid - 1-carboxy-2-haloaromatic compound - Benzoyl - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Organosulfonic acid amide - Vinylogous halide - Aminosulfonyl compound - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organohalogen compound - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as p-toluenesulfonamides. These are aromatic heterocyclic compounds containing a toluene that is p-substituted with a sulfonamide group.
• 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

Propiedades químicas y físicas

• Peso molecular: 325.800 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 325.018 Da
• Monoisotopic Mass: 325.018 Da
• Topological Polar Surface Area: 91.900 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 468.000
• 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