2-(4-Chloro-3-sulfamoylbenzoyl)benzoic acid - ≥95% , CAS No.5270-74-6

CAS: 5270-74-6 Cat. No.: B694644 Número EC: 226-089-8 PubChem CID: 78924

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)C(=O)C2=CC(=C(C=C2)Cl)S(=O)(=O)N)C(=O)O
• IUPAC Name: 2-(4-chloro-3-sulfamoylbenzoyl)benzoic acid
• InChIKey: UKRADWWBRBBJLZ-UHFFFAOYSA-N
• INCHI: 1S/C14H10ClNO5S/c15-11-6-5-8(7-12(11)22(16,20)21)13(17)9-3-1-2-4-10(9)14(18)19/h1-7H,(H,18,19)(H2,16,20,21)
• Isómeros SMILES: C1=CC=C(C(=C1)C(=O)C2=CC(=C(C=C2)Cl)S(=O)(=O)N)C(=O)O
• CAS alternativo: 5270-74-6
• PubChem CID: 78924

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzophenones
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzophenones
• Alternative Parents: Aryl-phenylketones Diphenylmethanes Benzenesulfonamides Benzenesulfonyl compounds Benzoic acids Benzoyl derivatives Chlorobenzenes Organosulfonamides Aryl chlorides Aminosulfonyl compounds Carboxylic acids Monocarboxylic acids and derivatives Organic nitrogen compounds Organic oxides Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzophenone - Aryl-phenylketone - Diphenylmethane - Benzenesulfonamide - Benzenesulfonyl group - Benzoic acid or derivatives - Benzoic acid - Aryl ketone - Benzoyl - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Organosulfonic acid amide - Aminosulfonyl compound - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Ketone - Carboxylic acid - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organooxygen compound - Organosulfur compound - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organohalogen compound - Organochloride - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzophenones. These are organic compounds containing a ketone attached to two phenyl groups.
• 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: 339.800 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 338.997 Da
• Monoisotopic Mass: 338.997 Da
• Topological Polar Surface Area: 123.000 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 544.000
• 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