3-[Benzyl(2-methoxyphenyl)sulfamoyl]-4-chlorobenzoic acid - ≥95% , CAS No.565166-97-4

CAS: 565166-97-4 Cat. No.: B1023699 Molecular Weight: 431.900 EC Number: 138-871-5

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: COC1=CC=CC=C1N(CC2=CC=CC=C2)S(=O)(=O)C3=C(C=CC(=C3)C(=O)O)Cl
• IUPAC Name: 3-[benzyl-(2-methoxyphenyl)sulfamoyl]-4-chlorobenzoic acid
• InChIKey: SRENXCUQVFCUHT-UHFFFAOYSA-N
• INCHI: 1S/C21H18ClNO5S/c1-28-19-10-6-5-9-18(19)23(14-15-7-3-2-4-8-15)29(26,27)20-13-16(21(24)25)11-12-17(20)22/h2-13H,14H2,1H3,(H,24,25)
• Molecular Weight: 431.900

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 Halobenzoic acids Benzenesulfonyl compounds Methoxyanilines Benzoic acids Phenoxy compounds Anisoles Methoxybenzenes Benzoyl derivatives Alkyl aryl ethers Chlorobenzenes Aryl chlorides Organosulfonamides Aminosulfonyl compounds Carboxylic acids Hydrocarbon derivatives Organic oxides Organochlorides Organonitrogen compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzenesulfonamide - Sulfanilide - 4-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - 4-halobenzoic acid - Halobenzoic acid - Benzoic acid or derivatives - Benzoic acid - Benzenesulfonyl group - Methoxyaniline - Anisole - Phenoxy compound - Benzoyl - Phenol ether - Methoxybenzene - Alkyl aryl ether - Halobenzene - Chlorobenzene - Aryl chloride - Aryl halide - Organosulfonic acid amide - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Aminosulfonyl compound - Sulfonyl - Carboxylic acid derivative - Ether - Carboxylic acid - Organic oxide - Organohalogen compound - Organic oxygen compound - Organochloride - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organosulfur 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: 431.900 g/mol
• XLogP3: 4.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 7
• Exact Mass: 431.059 Da
• Monoisotopic Mass: 431.059 Da
• Topological Polar Surface Area: 92.300 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 646.000
• 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