4-(4-Chloro-3-nitro-benzenesulfonylamino)-2-hydroxy-benzoic acid - ≥95% , CAS No.328028-09-7

CAS: 328028-09-7 Cat. No.: C1019984 Molecular Weight: 372.740

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CC(=C(C=C1NS(=O)(=O)C2=CC(=C(C=C2)Cl)[N+](=O)[O-])O)C(=O)O
• IUPAC Name: 4-[(4-chloro-3-nitrophenyl)sulfonylamino]-2-hydroxybenzoic acid
• InChIKey: KGTOUPDTFMIEHG-UHFFFAOYSA-N
• INCHI: 1S/C13H9ClN2O7S/c14-10-4-2-8(6-11(10)16(20)21)24(22,23)15-7-1-3-9(13(18)19)12(17)5-7/h1-6,15,17H,(H,18,19)
• Molecular Weight: 372.740

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Sulfanilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Sulfanilides
• Intermediate Tree Nodes: Not available
• Direct Parent: Sulfanilides
• Alternative Parents: Benzenesulfonamides Salicylic acids Benzenesulfonyl compounds Benzoic acids Nitrobenzenes Benzoyl derivatives Nitroaromatic compounds 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Chlorobenzenes Organosulfonamides Aryl chlorides Vinylogous acids Aminosulfonyl compounds Carboxylic acids Organic oxoazanium compounds Propargyl-type 1,3-dipolar organic compounds Organic oxides Organic salts Organochlorides Organooxygen compounds Hydrocarbon derivatives Organonitrogen compounds Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzenesulfonamide - Hydroxybenzoic acid - Salicylic acid or derivatives - Salicylic acid - Sulfanilide - Benzenesulfonyl group - Benzoic acid - Nitrobenzene - Benzoic acid or derivatives - Nitroaromatic compound - Benzoyl - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Chlorobenzene - Halobenzene - Phenol - Aryl chloride - Aryl halide - Organosulfonic acid amide - Vinylogous acid - Aminosulfonyl compound - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Organic nitro compound - C-nitro compound - Carboxylic acid derivative - Carboxylic acid - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organic oxygen compound - Organic salt - Organooxygen compound - Organohalogen compound - Organic nitrogen compound - Organochloride - Organonitrogen compound - Organic cation - Aromatic homomonocyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 372.740 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 4
• Exact Mass: 371.982 Da
• Monoisotopic Mass: 371.982 Da
• Topological Polar Surface Area: 158.000 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 588.000
• 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