3-(5-Chloro-2-methoxy-benzenesulfonylamino)-benzoic acid , CAS No.425684-38-4

CAS: 425684-38-4 Cat. No.: C1229117 Molecular Weight: 341.8

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: COC1=C(C=C(C=C1)Cl)S(=O)(=O)NC2=CC=CC(=C2)C(=O)O
• IUPAC Name: 3-[(5-chloro-2-methoxyphenyl)sulfonylamino]benzoic acid
• InChIKey: UXZZTFKWCVJUHQ-UHFFFAOYSA-N
• INCHI: 1S/C14H12ClNO5S/c1-21-12-6-5-10(15)8-13(12)22(19,20)16-11-4-2-3-9(7-11)14(17)18/h2-8,16H,1H3,(H,17,18)
• Molecular Weight: 341.8

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 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: Benzenesulfonamide - Sulfanilide - Benzenesulfonyl group - Benzoic acid or derivatives - Benzoic acid - Phenoxy compound - Anisole - Methoxybenzene - Benzoyl - 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 - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - 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: 341.800 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 341.012 Da
• Monoisotopic Mass: 341.012 Da
• Topological Polar Surface Area: 101.000 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 492.000
• 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