4-((4-(2-Methoxyphenoxy)phenyl)sulfonamido)benzoic acid , CAS No.612044-43-6

CAS: 612044-43-6 Cat. No.: M1005199 Molecular Weight: 399.400 EC Number: 688-349-0

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: COC1=CC=CC=C1OC2=CC=C(C=C2)S(=O)(=O)NC3=CC=C(C=C3)C(=O)O
• IUPAC Name: 4-[[4-(2-methoxyphenoxy)phenyl]sulfonylamino]benzoic acid
• InChIKey: BIGHNVSRBRABMR-UHFFFAOYSA-N
• INCHI: 1S/C20H17NO6S/c1-26-18-4-2-3-5-19(18)27-16-10-12-17(13-11-16)28(24,25)21-15-8-6-14(7-9-15)20(22)23/h2-13,21H,1H3,(H,22,23)
• Molecular Weight: 399.400

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Diphenylethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylethers
• Alternative Parents: Diarylethers Sulfanilides Benzenesulfonamides Benzenesulfonyl compounds Benzoic acids Methoxybenzenes Benzoyl derivatives Phenoxy compounds Anisoles Alkyl aryl ethers Organosulfonamides Aminosulfonyl compounds Carboxylic acids Hydrocarbon derivatives Organic oxides Organonitrogen compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Diphenylether - Diaryl ether - Benzenesulfonamide - Sulfanilide - Benzoic acid or derivatives - Benzoic acid - Benzenesulfonyl group - Anisole - Phenoxy compound - Benzoyl - Phenol ether - Methoxybenzene - Alkyl aryl ether - Organosulfonic acid amide - Organic sulfonic acid or derivatives - Aminosulfonyl compound - Sulfonyl - Organosulfonic acid or derivatives - Carboxylic acid derivative - Carboxylic acid - Ether - Hydrocarbon derivative - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Organic oxide - Organosulfur compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether 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: 399.400 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 7
• Exact Mass: 399.078 Da
• Monoisotopic Mass: 399.078 Da
• Topological Polar Surface Area: 110.000 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 603.000
• 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