4-Acetamido-2-fluoro-5-methylbenzenesulfonyl chloride - ≥95% , CAS No.71245-49-3

CAS: 71245-49-3 Cat. No.: A1012988 Peso molecular: 265.69 PubChem CID: 20553703

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: CC1=CC(=C(C=C1NC(=O)C)F)S(=O)(=O)Cl
• IUPAC Name: 4-acetamido-2-fluoro-5-methylbenzenesulfonyl chloride
• InChIKey: YIUOEWIKOZFVBX-UHFFFAOYSA-N
• INCHI: 1S/C9H9ClFNO3S/c1-5-3-9(16(10,14)15)7(11)4-8(5)12-6(2)13/h3-4H,1-2H3,(H,12,13)
• Isómeros SMILES: CC1=CC(=C(C=C1NC(=O)C)F)S(=O)(=O)Cl
• PubChem CID: 20553703
• Peso molecular: 265.69

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Anilides
        • Level5 Acetanilides
          • Level6 Haloacetanilides
            • Level7 M-haloacetanilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Acetanilides - Haloacetanilides
• Direct Parent: M-haloacetanilides
• Alternative Parents: Benzenesulfonyl chlorides N-acetylarylamines Toluenes Fluorobenzenes Aryl fluorides Sulfonyls Sulfonyl chlorides Organosulfonic acids and derivatives Acetamides Secondary carboxylic acid amides Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: M-haloacetanilide - Benzenesulfonyl chloride - N-acetylarylamine - Benzenesulfonyl group - N-arylamide - Fluorobenzene - Halobenzene - Toluene - Aryl fluoride - Aryl halide - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl chloride - Sulfonyl halide - Sulfonyl - Acetamide - Secondary carboxylic acid amide - Carboxamide group - Carboxylic acid derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organic nitrogen compound - Organic oxygen compound - Carbonyl group - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as m-haloacetanilides. These are organic compounds containing an acetamide group conjugated to a phenyl group, which is in turn meta-substituted with a halogen atom.
• 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: 265.690 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 264.998 Da
• Monoisotopic Mass: 264.998 Da
• Topological Polar Surface Area: 71.600 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 367.000
• 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