4-cyano-2-(trifluoromethyl)benzene-1-sulfonamide

• ChemBase ID: 262164
• Molecular Formular: C8H5F3N2O2S
• Molecular Mass: 250.1977096
• Monoisotopic Mass: 250.00238307
• SMILES: S(=O)(=O)(c1c(C(F)(F)F)cc(C#N)cc1)N
• Canonical SMILES: N#Cc1ccc(c(c1)C(F)(F)F)S(=O)(=O)N
• InChI: InChI=1S/C8H5F3N2O2S/c9-8(10,11)6-3-5(4-12)1-2-7(6)16(13,14)15/h1-3H,(H2,13,14,15)
• InChIKey: LTXBOLPJMMDEQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-cyano-2-(trifluoromethyl)benzene-1-sulfonamide
• IUPAC Traditional name: 4-cyano-2-(trifluoromethyl)benzenesulfonamide
• Synonyms: 4-cyano-2-(trifluoromethyl)benzene-1-sulfonamide

Database IDs

• MDL Number: MFCD11212968
• PubChem SID: 164318074
• PubChem CID: 43164306

CALCULATED PROPERTIES

• Acid pKa: 8.76338
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3130115
• LogD (pH = 7.4): 1.2969464
• Log P: 1.3132212
• Molar Refractivity: 49.9112 cm^3
• Polarizability: 18.88295 Å^3
• Polar Surface Area: 83.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.844

Product Information

• Purity: 95%