4-{[(3,4-Dimethylphenyl)(methylsulfonyl)amino]methyl}benzoic acid , CAS No.359020-78-3

CAS: 359020-78-3 Cat. No.: D1038621 PubChem CID: 716072

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CC1=C(C=C(C=C1)N(CC2=CC=C(C=C2)C(=O)O)S(=O)(=O)C)C
• IUPAC Name: 4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]benzoic acid
• InChIKey: GBYMWEGSJQOEAX-UHFFFAOYSA-N
• INCHI: 1S/C17H19NO4S/c1-12-4-9-16(10-13(12)2)18(23(3,21)22)11-14-5-7-15(8-6-14)17(19)20/h4-10H,11H2,1-3H3,(H,19,20)
• Isómeros SMILES: CC1=C(C=C(C=C1)N(CC2=CC=C(C=C2)C(=O)O)S(=O)(=O)C)C
• PubChem CID: 716072

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: Benzoic acids o-Xylenes Benzoyl derivatives Organosulfonamides Organic sulfonamides Aminosulfonyl compounds Monocarboxylic acids and derivatives Carboxylic acids Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Sulfanilide - Benzoic acid or derivatives - Benzoic acid - Benzoyl - O-xylene - Xylene - Organic sulfonic acid amide - Organosulfonic acid amide - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Aminosulfonyl compound - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic nitrogen compound - Organic oxide - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Hydrocarbon derivative - 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: 333.400 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 333.103 Da
• Monoisotopic Mass: 333.103 Da
• Topological Polar Surface Area: 83.100 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 505.000
• 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