(4-cyano-2-fluorophenyl)methanesulfonamide

• ChemBase ID: 282310
• Molecular Formular: C8H7FN2O2S
• Molecular Mass: 214.2167832
• Monoisotopic Mass: 214.02122669
• SMILES: S(=O)(=O)(Cc1c(cc(C#N)cc1)F)N
• Canonical SMILES: N#Cc1ccc(c(c1)F)CS(=O)(=O)N
• InChI: InChI=1S/C8H7FN2O2S/c9-8-3-6(4-10)1-2-7(8)5-14(11,12)13/h1-3H,5H2,(H2,11,12,13)
• InChIKey: VYZAYAQRJUZADD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-cyano-2-fluorophenyl)methanesulfonamide
• IUPAC Traditional name: (4-cyano-2-fluorophenyl)methanesulfonamide
• Synonyms: (4-cyano-2-fluorophenyl)methanesulfonamide

Database IDs

• MDL Number: MFCD17977190
• PubChem SID: 180667841
• PubChem CID: 50989789

CALCULATED PROPERTIES

• Acid pKa: 10.145126
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.34020224
• LogD (pH = 7.4): 0.33951968
• Log P: 0.34021094
• Molar Refractivity: 48.7413 cm^3
• Polarizability: 19.107956 Å^3
• Polar Surface Area: 83.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.15

Product Information

• Purity: 95%