N-methyl-N-(1,1,2,2-tetrafluoroethyl)benzenesulfonamide

• ChemBase ID: 8607
• Molecular Formular: C9H9F4NO2S
• Molecular Mass: 271.2318728
• Monoisotopic Mass: 271.02901241
• SMILES: c1cccc(c1)S(=O)(=O)N(C(C(F)F)(F)F)C
• Canonical SMILES: FC(C(N(S(=O)(=O)c1ccccc1)C)(F)F)F
• InChI: InChI=1S/C9H9F4NO2S/c1-14(9(12,13)8(10)11)17(15,16)7-5-3-2-4-6-7/h2-6,8H,1H3
• InChIKey: AGLGUWZOXRWJKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-(1,1,2,2-tetrafluoroethyl)benzenesulfonamide
• IUPAC Traditional name: N-methyl-N-(1,1,2,2-tetrafluoroethyl)benzenesulfonamide
• Synonyms: N-(1,1,2,2-Tetrafluoroethyl-N-methyl)benzene-sulfonamide; N-(2H-Tetrafluoroethyl)-N-methylbenzenesulphonamide 97%

Database IDs

• CAS Number: 31375-11-8
• MDL Number: MFCD00047790
• PubChem SID: 160971914
• PubChem CID: 2776661

CALCULATED PROPERTIES

• Acid pKa: 19.587173
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.341103
• LogD (pH = 7.4): 2.341103
• Log P: 2.341103
• Molar Refractivity: 53.1348 cm^3
• Polarizability: 20.512959 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 97%