4-Chloro-3-[(5-chloro-2,4-dimethoxyphenyl)sulfamoyl]benzoic acid - ≥95% , CAS No.379729-79-0

CAS: 379729-79-0 Cat. No.: C988313 Molecular Weight: 406.200 EC Number: 981-551-2

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: COC1=CC(=C(C=C1NS(=O)(=O)C2=C(C=CC(=C2)C(=O)O)Cl)Cl)OC
• IUPAC Name: 4-chloro-3-[(5-chloro-2,4-dimethoxyphenyl)sulfamoyl]benzoic acid
• InChIKey: BIUWYBFALMYJQC-UHFFFAOYSA-N
• INCHI: 1S/C15H13Cl2NO6S/c1-23-12-7-13(24-2)11(6-10(12)17)18-25(21,22)14-5-8(15(19)20)3-4-9(14)16/h3-7,18H,1-2H3,(H,19,20)
• Molecular Weight: 406.200

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: 4-halobenzoic acids Benzenesulfonamides Dimethoxybenzenes Halobenzoic acids Methoxyanilines Benzenesulfonyl compounds Benzoic acids Phenoxy compounds Anisoles Benzoyl derivatives Alkyl aryl ethers Chlorobenzenes Organosulfonamides Aryl chlorides Aminosulfonyl compounds Monocarboxylic acids and derivatives Carboxylic acids Organochlorides Organonitrogen compounds Organopnictogen compounds Hydrocarbon derivatives Organic oxides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzenesulfonamide - Sulfanilide - 4-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - 4-halobenzoic acid - Halobenzoic acid - Dimethoxybenzene - M-dimethoxybenzene - Benzoic acid or derivatives - Benzoic acid - Benzenesulfonyl group - Methoxyaniline - Methoxybenzene - Anisole - Benzoyl - Phenoxy compound - Phenol ether - Alkyl aryl ether - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Organosulfonic acid amide - Aminosulfonyl compound - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Monocarboxylic acid or derivatives - Ether - Carboxylic acid - Carboxylic acid derivative - Organosulfur compound - Organic oxide - Hydrocarbon derivative - Organic oxygen compound - Organic nitrogen compound - Organopnictogen compound - Organohalogen compound - Organochloride - Organonitrogen compound - Organooxygen compound - 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: 406.200 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 6
• Exact Mass: 404.984 Da
• Monoisotopic Mass: 404.984 Da
• Topological Polar Surface Area: 110.000 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 569.000
• 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