Trifluoromethanesulfonanilide - ≥98% , CAS No.456-64-4

CAS: 456-64-4 Cat. No.: T161436 Molecular Weight: 225.19 EC Number: 805-920-3 PubChem CID: 68012

GRADE & PURITY ≥98%

Synonyms

N-Phenyl-1,1,1-trifluoromethanesulfonamide | BB 0304059 | HMS1784H08 | N-[(Trifluoromethyl)sulfonyl]aniline | N-phenyl(trifluoromethanesulfonamide) | Phenyltriflamide | SCHEMBL216185 | Methanesulfonamide, N-phenyl-1,1,1-trifluoro- | T2985 | n-phenyltriflu

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

N-Phenyl-1, 1, 1-trifluoromethanesulfonamide | BB 0304059 | HMS1784H08 | N-[(Trifluoromethyl)sulfonyl]aniline | N-phenyl(trifluoromethanesulfonamide) | Phenyltriflamide | SCHEMBL216185 | Methanesulfonamide, N-phenyl-1, 1, 1-trifluoro- | T2985 | n-phenyltriflu

Specifications & Purity

≥98%

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)NS(=O)(=O)C(F)(F)F
• IUPAC Name: 1,1,1-trifluoro-N-phenylmethanesulfonamide
• InChIKey: OXDSKEQSEGDAFN-UHFFFAOYSA-N
• INCHI: 1S/C7H6F3NO2S/c8-7(9,10)14(12,13)11-6-4-2-1-3-5-6/h1-5,11H
• Isomeric SMILES: C1=CC=C(C=C1)NS(=O)(=O)C(F)(F)F
• RTECS: PB0482000
• PubChem CID: 68012
• Molecular Weight: 225.19
• Reaxy-Rn: 2214142

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Sulfanilides
• Intermediate Tree Nodes: Not available
• Direct Parent: Sulfanilides
• Alternative Parents: Organosulfonamides Organic sulfonamides Aminosulfonyl compounds Trihalomethanes Organopnictogen compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Sulfanilide - Organic sulfonic acid amide - Organosulfonic acid amide - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Aminosulfonyl compound - Trihalomethane - Alkyl fluoride - Hydrocarbon derivative - Halomethane - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Organosulfur compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Alkyl halide - Aromatic homomonocyclic compound
• Description: 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

Mechanisms of Action

Chemical and Physical Properties

• Melt Point(°C): 67 °C
• Molecular Weight: 225.190 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 225.007 Da
• Monoisotopic Mass: 225.007 Da
• Topological Polar Surface Area: 54.600 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 274.000
• 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