2-(naphthalene-2-sulfonyl)acetonitrile

• ChemBase ID: 82372
• Molecular Formular: C12H9NO2S
• Molecular Mass: 231.27036
• Monoisotopic Mass: 231.03539953
• SMILES: S(=O)(=O)(c1cc2ccccc2cc1)CC#N
• Canonical SMILES: N#CCS(=O)(=O)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C12H9NO2S/c13-7-8-16(14,15)12-6-5-10-3-1-2-4-11(10)9-12/h1-6,9H,8H2
• InChIKey: SVBMTLDXBDCGBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(naphthalene-2-sulfonyl)acetonitrile
• IUPAC Traditional name: 2-(naphthalene-2-sulfonyl)acetonitrile
• Synonyms: 2-[(Cyanomethyl)sulphonyl]naphthalene; [(Naphth-2-yl)sulphonyl]acetonitrile

Database IDs

• CAS Number: 32083-60-6
• MDL Number: MFCD00067879
• PubChem SID: 162069491
• PubChem CID: 2778444

CALCULATED PROPERTIES

• Acid pKa: 16.611746
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7955309
• LogD (pH = 7.4): 1.7955309
• Log P: 1.7955309
• Molar Refractivity: 61.3267 cm^3
• Polarizability: 25.494883 Å^3
• Polar Surface Area: 57.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Toxic