N-(3-chloro-2-methylphenyl)-4-fluorobenzenesulfonamide , CAS No.7454-82-2

CAS: 7454-82-2 Cat. No.: N927812 Peso molecular: 299.750

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CC1=C(C=CC=C1Cl)NS(=O)(=O)C2=CC=C(C=C2)F
• IUPAC Name: N-(3-chloro-2-methylphenyl)-4-fluorobenzenesulfonamide
• InChIKey: KFYLTOOSQRSNRF-UHFFFAOYSA-N
• INCHI: 1S/C13H11ClFNO2S/c1-9-12(14)3-2-4-13(9)16-19(17,18)11-7-5-10(15)6-8-11/h2-8,16H,1H3
• Peso molecular: 299.750

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Sulfanilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Sulfanilides
• Intermediate Tree Nodes: Not available
• Direct Parent: Sulfanilides
• Alternative Parents: Benzenesulfonamides Benzenesulfonyl compounds Toluenes Fluorobenzenes Chlorobenzenes Organosulfonamides Aryl fluorides Aryl chlorides Aminosulfonyl compounds Organopnictogen compounds Organonitrogen compounds Organofluorides Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzenesulfonamide - Sulfanilide - Benzenesulfonyl group - Chlorobenzene - Fluorobenzene - Halobenzene - Toluene - Aryl halide - Organosulfonic acid amide - Aryl chloride - Aryl fluoride - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Aminosulfonyl compound - Organic oxide - Organofluoride - Organochloride - Organohalogen compound - Organonitrogen compound - Organosulfur compound - Organic nitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Organopnictogen compound - Aromatic homomonocyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 299.750 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 299.018 Da
• Monoisotopic Mass: 299.018 Da
• Topological Polar Surface Area: 54.600 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 390.000
• 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