2-methanesulfonyl-2-methylpropan-1-ol

• ChemBase ID: 246867
• Molecular Formular: C5H12O3S
• Molecular Mass: 152.21198
• Monoisotopic Mass: 152.05071524
• SMILES: S(=O)(=O)(C(CO)(C)C)C
• Canonical SMILES: OCC(S(=O)(=O)C)(C)C
• InChI: InChI=1S/C5H12O3S/c1-5(2,4-6)9(3,7)8/h6H,4H2,1-3H3
• InChIKey: VGTHOALDAXYSSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methanesulfonyl-2-methylpropan-1-ol
• IUPAC Traditional name: 2-methanesulfonyl-2-methylpropan-1-ol
• Synonyms: 2-methanesulfonyl-2-methylpropan-1-ol

Database IDs

• MDL Number: MFCD01696791
• PubChem SID: 164302777
• PubChem CID: 213238

CALCULATED PROPERTIES

• Acid pKa: 14.250178
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.8373544
• LogD (pH = 7.4): -0.8373545
• Log P: -0.8373544
• Molar Refractivity: 35.6333 cm^3
• Polarizability: 14.802752 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.008

Product Information

• Purity: 95%