2-Chloro-4-[methyl(methylsulfonyl)amino]benzoic acid , CAS No.158580-15-5

CAS: 158580-15-5 Cat. No.: C942686 PubChem CID: 22571750

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CN(C1=CC(=C(C=C1)C(=O)O)Cl)S(=O)(=O)C
• IUPAC Name: 2-chloro-4-[methyl(methylsulfonyl)amino]benzoic acid
• InChIKey: UHZPDRTWYBDKNL-UHFFFAOYSA-N
• INCHI: 1S/C9H10ClNO4S/c1-11(16(2,14)15)6-3-4-7(9(12)13)8(10)5-6/h3-5H,1-2H3,(H,12,13)
• Isómeros SMILES: CN(C1=CC(=C(C=C1)C(=O)O)Cl)S(=O)(=O)C
• PubChem CID: 22571750

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Sulfanilides
• Intermediate Tree Nodes: Not available
• Direct Parent: Sulfanilides
• Alternative Parents: 2-halobenzoic acids Halobenzoic acids Benzoic acids 1-carboxy-2-haloaromatic compounds Benzoyl derivatives Chlorobenzenes Organosulfonamides Organic sulfonamides Aryl chlorides Vinylogous halides Aminosulfonyl compounds Hydrocarbon derivatives Organic oxides Organochlorides Organonitrogen compounds Organooxygen compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Sulfanilide - 2-halobenzoic acid or derivatives - Halobenzoic acid - 2-halobenzoic acid - Halobenzoic acid or derivatives - Benzoic acid or derivatives - Benzoic acid - Benzoyl - 1-carboxy-2-haloaromatic compound - Chlorobenzene - Halobenzene - Organosulfonic acid amide - Organic sulfonic acid amide - Aryl halide - Aryl chloride - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Aminosulfonyl compound - Vinylogous halide - Carboxylic acid derivative - Carboxylic acid - Hydrocarbon derivative - Organohalogen compound - Organochloride - Organonitrogen compound - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Organosulfur compound - Aromatic homomonocyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 263.700 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 263.002 Da
• Monoisotopic Mass: 263.002 Da
• Topological Polar Surface Area: 83.100 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 364.000
• 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