3-[(4-Methoxyphenyl)(methyl)sulfamoyl]benzoic acid - ≥95% , CAS No.379254-75-8

CAS: 379254-75-8 Cat. No.: M1007093 EC Number: 118-321-0 PubChem CID: 2426171

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CN(C1=CC=C(C=C1)OC)S(=O)(=O)C2=CC=CC(=C2)C(=O)O
• IUPAC Name: 3-[(4-methoxyphenyl)-methylsulfamoyl]benzoic acid
• InChIKey: GKVMEUQZSGJOCI-UHFFFAOYSA-N
• INCHI: 1S/C15H15NO5S/c1-16(12-6-8-13(21-2)9-7-12)22(19,20)14-5-3-4-11(10-14)15(17)18/h3-10H,1-2H3,(H,17,18)
• Isomeric SMILES: CN(C1=CC=C(C=C1)OC)S(=O)(=O)C2=CC=CC(=C2)C(=O)O
• PubChem CID: 2426171

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 Methoxyanilines Benzoic acids Benzenesulfonyl compounds Phenoxy compounds Anisoles Methoxybenzenes Benzoyl derivatives Alkyl aryl ethers Organosulfonamides Aminosulfonyl compounds Monocarboxylic acids and derivatives Carboxylic acids Hydrocarbon derivatives Organic oxides Organonitrogen compounds Organopnictogen compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzenesulfonamide - Sulfanilide - Benzoic acid or derivatives - Benzoic acid - Methoxyaniline - Benzenesulfonyl group - Anisole - Phenoxy compound - Benzoyl - Phenol ether - Methoxybenzene - Alkyl aryl ether - Organosulfonic acid amide - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Aminosulfonyl compound - Sulfonyl - Carboxylic acid derivative - Carboxylic acid - Ether - Monocarboxylic acid or derivatives - Organopnictogen compound - Hydrocarbon derivative - Organic oxygen compound - Organosulfur compound - Organic oxide - Organic nitrogen compound - 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: 321.300 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 321.067 Da
• Monoisotopic Mass: 321.067 Da
• Topological Polar Surface Area: 92.300 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 479.000
• 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