3-(((4-Chlorophenyl)methyl)sulfamoyl)-4-methoxybenzoic acid - ≥95% , CAS No.721418-28-6

CAS: 721418-28-6 Cat. No.: C999949 EC Number: 875-536-9 PubChem CID: 2396435

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: COC1=C(C=C(C=C1)C(=O)O)S(=O)(=O)NCC2=CC=C(C=C2)Cl
• IUPAC Name: 3-[(4-chlorophenyl)methylsulfamoyl]-4-methoxybenzoic acid
• InChIKey: DEIJFDZNLYJJDJ-UHFFFAOYSA-N
• INCHI: 1S/C15H14ClNO5S/c1-22-13-7-4-11(15(18)19)8-14(13)23(20,21)17-9-10-2-5-12(16)6-3-10/h2-8,17H,9H2,1H3,(H,18,19)
• Isomeric SMILES: COC1=C(C=C(C=C1)C(=O)O)S(=O)(=O)NCC2=CC=C(C=C2)Cl
• Alternate CAS: 721418-28-6
• PubChem CID: 2396435

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Methoxybenzoic acids and derivatives
          • Level6 P-methoxybenzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Methoxybenzoic acids and derivatives
• Direct Parent: P-methoxybenzoic acids and derivatives
• Alternative Parents: Benzenesulfonamides Benzenesulfonyl compounds Benzoic acids Phenoxy compounds Anisoles Benzoyl derivatives Methoxybenzenes Alkyl aryl ethers Chlorobenzenes Aryl chlorides Organosulfonamides Aminosulfonyl compounds Carboxylic acids Monocarboxylic acids and derivatives Organic oxides Organochlorides Organonitrogen compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: P-methoxybenzoic acid or derivatives - Benzenesulfonamide - Benzoic acid - Benzenesulfonyl group - Phenoxy compound - Methoxybenzene - Phenol ether - Benzoyl - Anisole - Chlorobenzene - Alkyl aryl ether - Halobenzene - Aryl halide - Organosulfonic acid amide - Aryl chloride - Aminosulfonyl compound - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Carboxylic acid derivative - Carboxylic acid - Ether - Monocarboxylic acid or derivatives - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Organosulfur compound - Hydrocarbon derivative - Organic oxide - Organochloride - Organopnictogen compound - Organohalogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as p-methoxybenzoic acids and derivatives. These are benzoic acids in which the hydrogen atom at position 4 of the benzene ring is replaced by a methoxy group.
• 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: 355.800 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 355.028 Da
• Monoisotopic Mass: 355.028 Da
• Topological Polar Surface Area: 101.000 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 498.000
• 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