N-(4-tert-butylphenyl)-3-fluorobenzenesulfonamide , CAS No.667912-56-3

CAS: 667912-56-3 Cat. No.: N948384 Peso molecular: 307.400

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CC(C)(C)C1=CC=C(C=C1)NS(=O)(=O)C2=CC=CC(=C2)F
• IUPAC Name: N-(4-tert-butylphenyl)-3-fluorobenzenesulfonamide
• InChIKey: JBYXRKBCOLNWRL-UHFFFAOYSA-N
• INCHI: 1S/C16H18FNO2S/c1-16(2,3)12-7-9-14(10-8-12)18-21(19,20)15-6-4-5-13(17)11-15/h4-11,18H,1-3H3
• Peso molecular: 307.400

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 Phenylpropanes Benzenesulfonyl compounds Fluorobenzenes Organosulfonamides Aryl fluorides Aminosulfonyl compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzenesulfonamide - Sulfanilide - Phenylpropane - Benzenesulfonyl group - Fluorobenzene - Halobenzene - Organosulfonic acid amide - Aryl fluoride - Aryl halide - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Aminosulfonyl compound - Organic oxide - Organic oxygen compound - Organosulfur compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic nitrogen compound - Hydrocarbon derivative - 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: 307.400 g/mol
• XLogP3: 4.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 307.104 Da
• Monoisotopic Mass: 307.104 Da
• Topological Polar Surface Area: 54.600 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 430.000
• 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