2,5-Difluoro-4-methylbenzene-1-sulfonamide - ≥95% , CAS No.1394040-77-7

CAS: 1394040-77-7 Cat. No.: D964221 Molecular Weight: 207.200

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC1=CC(=C(C=C1F)S(=O)(=O)N)F
• IUPAC Name: 2,5-difluoro-4-methylbenzenesulfonamide
• InChIKey: CJRJJFDNVYKZIX-UHFFFAOYSA-N
• INCHI: 1S/C7H7F2NO2S/c1-4-2-6(9)7(3-5(4)8)13(10,11)12/h2-3H,1H3,(H2,10,11,12)
• Molecular Weight: 207.200

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Toluenes
        • Level5 Tosyl compounds
          • Level6 P-toluenesulfonamides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Toluenes
• Intermediate Tree Nodes: Tosyl compounds
• Direct Parent: P-toluenesulfonamides
• Alternative Parents: Benzenesulfonamides Benzenesulfonyl compounds Fluorobenzenes Organosulfonamides Aryl fluorides Aminosulfonyl compounds Organofluorides Organic oxides Organic nitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: P-toluenesulfonamide - Benzenesulfonamide - Benzenesulfonyl group - Fluorobenzene - Halobenzene - Organosulfonic acid amide - Aryl fluoride - Aryl halide - Aminosulfonyl compound - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Hydrocarbon derivative - Organosulfur compound - Organofluoride - Organohalogen compound - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as p-toluenesulfonamides. These are aromatic heterocyclic compounds containing a toluene that is p-substituted with a sulfonamide group.
• 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: 207.200 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 207.017 Da
• Monoisotopic Mass: 207.017 Da
• Topological Polar Surface Area: 68.500 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 275.000
• 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