3-[(2,6-dichlorophenyl)sulfonylamino]benzoic Acid - ≥95% , CAS No.613658-25-6

CAS: 613658-25-6 Cat. No.: D974784 PubChem CID: 4480628

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(=CC(=C1)NS(=O)(=O)C2=C(C=CC=C2Cl)Cl)C(=O)O
• IUPAC Name: 3-[(2,6-dichlorophenyl)sulfonylamino]benzoic acid
• InChIKey: HWDNNTAODNWUIC-UHFFFAOYSA-N
• INCHI: 1S/C13H9Cl2NO4S/c14-10-5-2-6-11(15)12(10)21(19,20)16-9-4-1-3-8(7-9)13(17)18/h1-7,16H,(H,17,18)
• Isómeros SMILES: C1=CC(=CC(=C1)NS(=O)(=O)C2=C(C=CC=C2Cl)Cl)C(=O)O
• CAS alternativo: 613658-25-6
• PubChem CID: 4480628

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: Benzenesulfonamides Benzoic acids Benzenesulfonyl compounds Dichlorobenzenes Benzoyl derivatives Organosulfonamides Aryl chlorides Aminosulfonyl compounds Carboxylic acids Organooxygen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzenesulfonamide - Sulfanilide - Benzenesulfonyl group - Benzoic acid or derivatives - Benzoic acid - Benzoyl - 1,3-dichlorobenzene - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Organosulfonic acid amide - Aminosulfonyl compound - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Carboxylic acid derivative - Carboxylic acid - Organonitrogen compound - Organic nitrogen 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: 346.200 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 344.963 Da
• Monoisotopic Mass: 344.963 Da
• Topological Polar Surface Area: 91.900 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 469.000
• 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