2-Methyl-3-(trifluoromethyl)benzenesulfonamide - ≥97% , CAS No.1208074-79-6

CAS: 1208074-79-6 Cat. No.: M1013470 Peso molecular: 239.21 Número EC: 173-474-0 PubChem CID: 50998099

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: CC1=C(C=CC=C1S(=O)(=O)N)C(F)(F)F
• IUPAC Name: 2-methyl-3-(trifluoromethyl)benzenesulfonamide
• InChIKey: YLPZPOWHZGYMJC-UHFFFAOYSA-N
• INCHI: 1S/C8H8F3NO2S/c1-5-6(8(9,10)11)3-2-4-7(5)15(12,13)14/h2-4H,1H3,(H2,12,13,14)
• Isómeros SMILES: CC1=C(C=CC=C1S(=O)(=O)N)C(F)(F)F
• PubChem CID: 50998099
• Peso molecular: 239.21

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzenesulfonamides
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzenesulfonamides
• Alternative Parents: Trifluoromethylbenzenes Benzenesulfonyl compounds Toluenes Organosulfonamides Aminosulfonyl compounds Organofluorides Organic oxides Organic nitrogen compounds Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzenesulfonamide - Trifluoromethylbenzene - Benzenesulfonyl group - Toluene - Organosulfonic acid amide - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Aminosulfonyl compound - Sulfonyl - Alkyl fluoride - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organosulfur compound - Organofluoride - Organohalogen compound - Organic nitrogen compound - Alkyl halide - Aromatic homomonocyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 239.220 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 1
• Exact Mass: 239.023 Da
• Monoisotopic Mass: 239.023 Da
• Topological Polar Surface Area: 68.500 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 320.000
• 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