4-Chloro-3-(4-fluoro-phenylsulfamoyl)-benzoic acid - ≥95% , CAS No.721415-29-8

CAS: 721415-29-8 Cat. No.: C1010553 Molecular Weight: 329.730 EC Number: 175-415-4

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CC(=CC=C1NS(=O)(=O)C2=C(C=CC(=C2)C(=O)O)Cl)F
• IUPAC Name: 4-chloro-3-[(4-fluorophenyl)sulfamoyl]benzoic acid
• InChIKey: ZNLCUHPLAHASPH-UHFFFAOYSA-N
• INCHI: 1S/C13H9ClFNO4S/c14-11-6-1-8(13(17)18)7-12(11)21(19,20)16-10-4-2-9(15)3-5-10/h1-7,16H,(H,17,18)
• Molecular Weight: 329.730

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 Benzoic acids Benzoyl derivatives Chlorobenzenes Fluorobenzenes Organosulfonamides Aryl fluorides Aryl chlorides Aminosulfonyl compounds Carboxylic acids Monocarboxylic acids and derivatives Hydrocarbon derivatives Organochlorides Organofluorides Organonitrogen compounds Organooxygen compounds Organopnictogen compounds Organic oxides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Sulfanilide - 4-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - 4-halobenzoic acid - Halobenzoic acid - Benzenesulfonamide - Benzoic acid - Benzoic acid or derivatives - Benzenesulfonyl group - Benzoyl - Chlorobenzene - Fluorobenzene - Halobenzene - Organosulfonic acid amide - Aryl halide - Aryl fluoride - Aryl chloride - Aminosulfonyl compound - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organofluoride - Organonitrogen compound - Organic nitrogen compound - Organooxygen compound - Organosulfur compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organochloride - Organic oxygen compound - Organohalogen 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: 329.730 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 328.992 Da
• Monoisotopic Mass: 328.992 Da
• Topological Polar Surface Area: 91.900 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 473.000
• 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