1-methanesulfonylpropan-2-ol

• ChemBase ID: 245136
• Molecular Formular: C4H10O3S
• Molecular Mass: 138.1854
• Monoisotopic Mass: 138.03506518
• SMILES: S(=O)(=O)(CC(O)C)C
• Canonical SMILES: CC(CS(=O)(=O)C)O
• InChI: InChI=1S/C4H10O3S/c1-4(5)3-8(2,6)7/h4-5H,3H2,1-2H3
• InChIKey: KQKZDINYUFBARL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methanesulfonylpropan-2-ol
• IUPAC Traditional name: 1-methanesulfonylpropan-2-ol
• Synonyms: 1-methanesulfonylpropan-2-ol

Database IDs

• MDL Number: MFCD01696728
• PubChem SID: 164301046
• PubChem CID: 121569

CALCULATED PROPERTIES

• Acid pKa: 14.715286
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4223095
• LogD (pH = 7.4): -1.4223095
• Log P: -1.4223095
• Molar Refractivity: 30.7475 cm^3
• Polarizability: 12.983135 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 51 - 53°C
• Hydrophobicity(logP): -1.407

Product Information

• Purity: 95%