2-(propane-2-sulfonyl)acetonitrile

• ChemBase ID: 82424
• Molecular Formular: C5H9NO2S
• Molecular Mass: 147.19546
• Monoisotopic Mass: 147.03539953
• SMILES: S(=O)(=O)(CC#N)C(C)C
• Canonical SMILES: CC(S(=O)(=O)CC#N)C
• InChI: InChI=1S/C5H9NO2S/c1-5(2)9(7,8)4-3-6/h5H,4H2,1-2H3
• InChIKey: FJZQCBCJTUWIOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(propane-2-sulfonyl)acetonitrile
• IUPAC Traditional name: 2-(propane-2-sulfonyl)acetonitrile
• Synonyms: 2-(Isopropylsulphonyl)acetonitrile

Database IDs

• CAS Number: 120069-21-8
• MDL Number: MFCD00051755
• PubChem SID: 162069543
• PubChem CID: 2778530

CALCULATED PROPERTIES

• LogD (pH = 7.4): -0.23072071
• Log P: -0.2307105
• Molar Refractivity: 34.3493 cm^3
• Polarizability: 14.02592 Å^3
• Polar Surface Area: 57.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 12.028026
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.23071063

PROPERTIES

Safety Information

• Storage Warning: Irritant