4-cyano-3-(trifluoromethyl)benzene-1-sulfonamide

• ChemBase ID: 252658
• Molecular Formular: C8H5F3N2O2S
• Molecular Mass: 250.1977096
• Monoisotopic Mass: 250.00238307
• SMILES: S(=O)(=O)(c1cc(C(F)(F)F)c(C#N)cc1)N
• Canonical SMILES: N#Cc1ccc(cc1C(F)(F)F)S(=O)(=O)N
• InChI: InChI=1S/C8H5F3N2O2S/c9-8(10,11)7-3-6(16(13,14)15)2-1-5(7)4-12/h1-3H,(H2,13,14,15)
• InChIKey: NDNVZATXCGMNHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-cyano-3-(trifluoromethyl)benzene-1-sulfonamide
• IUPAC Traditional name: 4-cyano-3-(trifluoromethyl)benzenesulfonamide
• Synonyms: 4-cyano-3-(trifluoromethyl)benzenesulfonamide

Database IDs

• MDL Number: MFCD08444471
• PubChem SID: 164308568
• PubChem CID: 16227365

CALCULATED PROPERTIES

• Acid pKa: 9.897569
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3132058
• LogD (pH = 7.4): 1.3119998
• Log P: 1.3132212
• Molar Refractivity: 49.9112 cm^3
• Polarizability: 18.88287 Å^3
• Polar Surface Area: 83.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 195 - 197°C
• Hydrophobicity(logP): 1.344

Product Information

• Purity: 95%