3-{[Benzyl(4-fluorophenyl)amino]sulfonyl}-4-chlorobenzoic acid - ≥95% , CAS No.727704-67-8

CAS: 727704-67-8 Cat. No.: B1036198 Peso molecular: 419.900 Número EC: 138-872-0

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: C1=CC=C(C=C1)CN(C2=CC=C(C=C2)F)S(=O)(=O)C3=C(C=CC(=C3)C(=O)O)Cl
• IUPAC Name: 3-[benzyl-(4-fluorophenyl)sulfamoyl]-4-chlorobenzoic acid
• InChIKey: QIXNMQSHWHXNNL-UHFFFAOYSA-N
• INCHI: 1S/C20H15ClFNO4S/c21-18-11-6-15(20(24)25)12-19(18)28(26,27)23(13-14-4-2-1-3-5-14)17-9-7-16(22)8-10-17/h1-12H,13H2,(H,24,25)
• Peso molecular: 419.900

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: 4-halobenzoic acids Benzenesulfonamides Halobenzoic acids Benzenesulfonyl compounds Benzoic acids Benzoyl derivatives Chlorobenzenes Fluorobenzenes Organosulfonamides Aryl fluorides Aryl chlorides Aminosulfonyl compounds Carboxylic acids Organochlorides Organofluorides Organonitrogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Sulfanilide - 4-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - 4-halobenzoic acid - Halobenzoic acid - Benzenesulfonamide - Benzoic acid - Benzoic acid or derivatives - Benzenesulfonyl group - Benzoyl - Chlorobenzene - Fluorobenzene - Halobenzene - Organosulfonic acid amide - Aryl halide - Aryl fluoride - Aryl chloride - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Aminosulfonyl compound - Carboxylic acid derivative - Carboxylic acid - Organofluoride - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organochloride - Organohalogen 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: 419.900 g/mol
• XLogP3: 4.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 419.039 Da
• Monoisotopic Mass: 419.039 Da
• Topological Polar Surface Area: 83.100 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 627.000
• 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