2-[(4-chlorophenyl)methanesulfonyl]acetonitrile

• ChemBase ID: 82359
• Molecular Formular: C9H8ClNO2S
• Molecular Mass: 229.68332
• Monoisotopic Mass: 228.99642718
• SMILES: S(=O)(=O)(CC#N)Cc1ccc(cc1)Cl
• Canonical SMILES: N#CCS(=O)(=O)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C9H8ClNO2S/c10-9-3-1-8(2-4-9)7-14(12,13)6-5-11/h1-4H,6-7H2
• InChIKey: FEOYOHMXFJDACL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-chlorophenyl)methanesulfonyl]acetonitrile
• IUPAC Traditional name: 2-[(4-chlorophenyl)methanesulfonyl]acetonitrile
• Synonyms: 2-[(4-chlorobenzyl)sulphonyl]acetonitrile

Database IDs

• CAS Number: 175137-57-2
• MDL Number: MFCD00067871
• PubChem SID: 162069478
• PubChem CID: 2778425

CALCULATED PROPERTIES

• Acid pKa: 12.027021
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.172235
• LogD (pH = 7.4): 1.1722249
• Log P: 1.1722351
• Molar Refractivity: 54.6823 cm^3
• Polarizability: 21.79514 Å^3
• Polar Surface Area: 57.93 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true