4-Bromo-N-(4-ethylphenyl)-2-fluorobenzenesulfonamide - ≥95% , CAS No.1770242-73-3

CAS: 1770242-73-3 Cat. No.: B967628 Peso molecular: 358.23 PubChem CID: 98000831

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: CCC1=CC=C(C=C1)NS(=O)(=O)C2=C(C=C(C=C2)Br)F
• IUPAC Name: 4-bromo-N-(4-ethylphenyl)-2-fluorobenzenesulfonamide
• InChIKey: NINABJPIFOKFAH-UHFFFAOYSA-N
• INCHI: 1S/C14H13BrFNO2S/c1-2-10-3-6-12(7-4-10)17-20(18,19)14-8-5-11(15)9-13(14)16/h3-9,17H,2H2,1H3
• Isómeros SMILES: CCC1=CC=C(C=C1)NS(=O)(=O)C2=C(C=C(C=C2)Br)F
• PubChem CID: 98000831
• Peso molecular: 358.23

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 Fluorobenzenes Bromobenzenes Organosulfonamides Aryl fluorides Aryl bromides Aminosulfonyl compounds Organonitrogen compounds Organofluorides Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzenesulfonamide - Sulfanilide - Benzenesulfonyl group - Bromobenzene - Fluorobenzene - Halobenzene - Aryl bromide - Aryl fluoride - Aryl halide - Organosulfonic acid amide - Aminosulfonyl compound - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Organobromide - Organohalogen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organofluoride - Organonitrogen compound - Organosulfur compound - Organic oxide - 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: 358.230 g/mol
• XLogP3: 4.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 356.983 Da
• Monoisotopic Mass: 356.983 Da
• Topological Polar Surface Area: 54.600 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 404.000
• 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