2,4-dichloro-5-[(3-chlorophenyl)sulfamoyl]benzoic Acid - ≥97% , CAS No.21525-21-3

CAS: 21525-21-3 Cat. No.: D1027137 Peso molecular: 380.600

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: C1=CC(=CC(=C1)Cl)NS(=O)(=O)C2=C(C=C(C(=C2)C(=O)O)Cl)Cl
• IUPAC Name: 2,4-dichloro-5-[(3-chlorophenyl)sulfamoyl]benzoic acid
• InChIKey: OTSLSIROCRGQKW-UHFFFAOYSA-N
• INCHI: 1S/C13H8Cl3NO4S/c14-7-2-1-3-8(4-7)17-22(20,21)12-5-9(13(18)19)10(15)6-11(12)16/h1-6,17H,(H,18,19)
• Peso molecular: 380.600

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Benzoic acids
          • Level6 Dichlorobenzoic acids

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Benzoic acids
• Direct Parent: Dichlorobenzoic acids
• Alternative Parents: Sulfanilides 2-halobenzoic acids 4-halobenzoic acids Benzenesulfonamides Halobenzoic acids Benzenesulfonyl compounds 1-carboxy-2-haloaromatic compounds Benzoyl derivatives Dichlorobenzenes Organosulfonamides Aryl chlorides Vinylogous halides Aminosulfonyl compounds Organochlorides Organonitrogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 2,4-dichlorobenzoic acid - Benzenesulfonamide - Sulfanilide - 2-halobenzoic acid or derivatives - 4-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - Halobenzoic acid - 4-halobenzoic acid - 2-halobenzoic acid - Benzenesulfonyl group - Benzoyl - 1,3-dichlorobenzene - 1-carboxy-2-haloaromatic compound - Chlorobenzene - Halobenzene - Aryl halide - Organosulfonic acid amide - Aryl chloride - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Aminosulfonyl compound - Vinylogous halide - Carboxylic acid derivative - Carboxylic acid - Organic oxide - Organic oxygen compound - Organohalogen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organosulfur compound - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as dichlorobenzoic acids. These are benzoic acids having two chlorine atoms attached to the carboxylated benzene ring.
• 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: 380.600 g/mol
• XLogP3: 3.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 378.924 Da
• Monoisotopic Mass: 378.924 Da
• Topological Polar Surface Area: 91.900 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 510.000
• 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