N-Methyl-N-[(trifluoromethyl)thio]-p-toluenesulfonamide - ≥97% , CAS No.1045822-31-8

CAS: 1045822-31-8 Cat. No.: N404659 Molecular Weight: 285.30 EC Number: 843-797-8

GRADE & PURITY ≥97%

Synonyms

EN300-258021 | N-Methyl-N-[(trifluoromethyl)thio]-p-toluenesulfonamide | N,4-dimethyl-N-(trifluoromethylsulfanyl)benzenesulfonamide | VRB82231 | T71551 | N,4-dimethyl-N-[(trifluoromethyl)sulfanyl]benzene-1-sulfonamide | MFCD29763020 | 1045822-31-8 | M2782

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

EN300-258021 | N-Methyl-N-[(trifluoromethyl)thio]-p-toluenesulfonamide | N, 4-dimethyl-N-(trifluoromethylsulfanyl)benzenesulfonamide | VRB82231 | T71551 | N, 4-dimethyl-N-[(trifluoromethyl)sulfanyl]benzene-1-sulfonamide | MFCD29763020 | 1045822-31-8 | M2782

Specifications & Purity

≥97%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

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

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC1=CC=C(C=C1)S(=O)(=O)N(C)SC(F)(F)F
• IUPAC Name: N,4-dimethyl-N-(trifluoromethylsulfanyl)benzenesulfonamide
• InChIKey: IYHCILKSORKFNW-UHFFFAOYSA-N
• INCHI: 1S/C9H10F3NO2S2/c1-7-3-5-8(6-4-7)17(14,15)13(2)16-9(10,11)12/h3-6H,1-2H3
• Isomeric SMILES: CC1=CC=C(C=C1)S(=O)(=O)N(C)SC(F)(F)F
• Molecular Weight: 285.30
• Reaxy-Rn: 27199071
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=27199071&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzenesulfonamides
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzenesulfonamides
• Alternative Parents: Tosyl compounds Benzenesulfonyl compounds Organosulfonic acids and derivatives Aminosulfonyl compounds Trihalomethanes Sulfenyl compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzenesulfonamide - Tosyl compound - Benzenesulfonyl group - Toluene - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Aminosulfonyl compound - Trihalomethane - Sulfenyl compound - Alkyl fluoride - Hydrocarbon derivative - Halomethane - Organic oxide - Organic oxygen compound - Organosulfur compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic nitrogen compound - Alkyl halide - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring.
• 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

• Refractive Index: 1.5
• Flash Point(°C): 120 °C
• Molecular Weight: 285.300 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 3
• Exact Mass: 285.011 Da
• Monoisotopic Mass: 285.011 Da
• Topological Polar Surface Area: 71.100 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 342.000
• 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