3-cyano-4-fluoro-N-(2,2,2-trifluoroethyl)benzene-1-sulfonamide

• ChemBase ID: 239044
• Molecular Formular: C9H6F4N2O2S
• Molecular Mass: 282.2147528
• Monoisotopic Mass: 282.00861132
• SMILES: S(=O)(=O)(c1cc(C#N)c(cc1)F)NCC(F)(F)F
• Canonical SMILES: N#Cc1cc(ccc1F)S(=O)(=O)NCC(F)(F)F
• InChI: InChI=1S/C9H6F4N2O2S/c10-8-2-1-7(3-6(8)4-14)18(16,17)15-5-9(11,12)13/h1-3,15H,5H2
• InChIKey: XTMNERAQUITYOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyano-4-fluoro-N-(2,2,2-trifluoroethyl)benzene-1-sulfonamide
• IUPAC Traditional name: 3-cyano-4-fluoro-N-(2,2,2-trifluoroethyl)benzenesulfonamide
• Synonyms: 3-cyano-4-fluoro-N-(2,2,2-trifluoroethyl)benzene-1-sulfonamide

Database IDs

• MDL Number: MFCD18558064
• PubChem SID: 164294954
• PubChem CID: 63288928

CALCULATED PROPERTIES

• Acid pKa: 8.013391
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7556692
• LogD (pH = 7.4): 1.674078
• Log P: 1.756847
• Molar Refractivity: 54.5007 cm^3
• Polarizability: 20.590279 Å^3
• Polar Surface Area: 69.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.098

Product Information

• Purity: 95%