2-cyano-2,2-dimethylethyl methanesulfonate

• ChemBase ID: 248791
• Molecular Formular: C6H11NO3S
• Molecular Mass: 177.22144
• Monoisotopic Mass: 177.04596422
• SMILES: S(=O)(=O)(OCC(C#N)(C)C)C
• Canonical SMILES: N#CC(COS(=O)(=O)C)(C)C
• InChI: InChI=1S/C6H11NO3S/c1-6(2,4-7)5-10-11(3,8)9/h5H2,1-3H3
• InChIKey: XMHFZVYKNRRPMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyano-2,2-dimethylethyl methanesulfonate
• IUPAC Traditional name: 2-cyano-2,2-dimethylethyl methanesulfonate
• Synonyms: 2-cyano-2,2-dimethylethyl methanesulfonate

Database IDs

• MDL Number: MFCD19313703
• PubChem SID: 164304701
• PubChem CID: 71758591

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.28953263
• LogD (pH = 7.4): 0.28953263
• Log P: 0.28953263
• Molar Refractivity: 39.8526 cm^3
• Polarizability: 16.598404 Å^3
• Polar Surface Area: 67.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.021

Product Information

• Purity: 95%