2-(furan-2-ylmethanesulfonyl)acetonitrile

• ChemBase ID: 82540
• Molecular Formular: C7H7NO3S
• Molecular Mass: 185.20038
• Monoisotopic Mass: 185.01466409
• SMILES: S(=O)(=O)(Cc1ccco1)CC#N
• Canonical SMILES: N#CCS(=O)(=O)Cc1ccco1
• InChI: InChI=1S/C7H7NO3S/c8-3-5-12(9,10)6-7-2-1-4-11-7/h1-2,4H,5-6H2
• InChIKey: MNEHJAOIEAQEIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(furan-2-ylmethanesulfonyl)acetonitrile
• IUPAC Traditional name: 2-(furan-2-ylmethanesulfonyl)acetonitrile
• Synonyms: 2-[(2-furylmethyl)sulphonyl]acetonitrile

Database IDs

• CAS Number: 175202-36-5
• MDL Number: MFCD00085089
• PubChem SID: 162069659
• PubChem CID: 2778716

CALCULATED PROPERTIES

• Acid pKa: 12.110009
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.37156305
• LogD (pH = 7.4): -0.3715714
• Log P: -0.37156293
• Molar Refractivity: 41.8548 cm^3
• Polarizability: 16.847855 Å^3
• Polar Surface Area: 71.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true