4-Difluoromethanesulfinylaniline - ≥95% , CAS No.24906-88-5

CAS: 24906-88-5 Cat. No.: D988464 Molecular Weight: 191.200 EC Number: 833-088-1

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CC(=CC=C1N)S(=O)C(F)F
• IUPAC Name: 4-(difluoromethylsulfinyl)aniline
• InChIKey: UZTPYPWZQDZXCR-UHFFFAOYSA-N
• INCHI: 1S/C7H7F2NOS/c8-7(9)12(11)6-3-1-5(10)2-4-6/h1-4,7H,10H2
• Molecular Weight: 191.200

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Phenyl sulfoxides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Phenyl sulfoxides
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenyl sulfoxides
• Alternative Parents: Aniline and substituted anilines Primary aromatic amines Sulfoxides Sulfinyl compounds Organopnictogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenyl sulfoxide - Aniline or substituted anilines - Primary aromatic amine - Sulfoxide - Sulfinyl compound - Alkyl fluoride - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Primary amine - Organosulfur compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Amine - Alkyl halide - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenyl sulfoxides. These are organosulfur compounds containing a sulfoxide group substituted with a phenyl 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: 191.200 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 191.022 Da
• Monoisotopic Mass: 191.022 Da
• Topological Polar Surface Area: 62.300 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 169.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1