2,2-dimethyl-3-[(4-methylbenzenesulfonyl)oxy]propanenitrile

• ChemBase ID: 34394
• Molecular Formular: C12H15NO3S
• Molecular Mass: 253.3174
• Monoisotopic Mass: 253.07726435
• SMILES: S(=O)(=O)(c1ccc(cc1)C)OCC(C#N)(C)C
• Canonical SMILES: N#CC(COS(=O)(=O)c1ccc(cc1)C)(C)C
• InChI: InChI=1S/C12H15NO3S/c1-10-4-6-11(7-5-10)17(14,15)16-9-12(2,3)8-13/h4-7H,9H2,1-3H3
• InChIKey: IBJJIYVWUTVKGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethyl-3-[(4-methylbenzenesulfonyl)oxy]propanenitrile
• IUPAC Traditional name: 2,2-dimethyl-3-[(4-methylbenzenesulfonyl)oxy]propanenitrile
• Synonyms: 2-Cyano-2-methylpropyl 4-methylbenzenesulfonate

Database IDs

• CAS Number: 157736-55-5
• MDL Number: MFCD12027059
• PubChem SID: 160997701
• PubChem CID: 25219468

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.9174802
• LogD (pH = 7.4): 2.9174802
• Log P: 2.9174802
• Molar Refractivity: 65.0428 cm^3
• Polarizability: 25.988821 Å^3
• Polar Surface Area: 67.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false