2-(propane-2-sulfonyl)ethan-1-ol

• ChemBase ID: 309265
• Molecular Formular: C5H12O3S
• Molecular Mass: 152.21198
• Monoisotopic Mass: 152.05071524
• SMILES: S(=O)(=O)(CCO)C(C)C
• Canonical SMILES: OCCS(=O)(=O)C(C)C
• InChI: InChI=1S/C5H12O3S/c1-5(2)9(7,8)4-3-6/h5-6H,3-4H2,1-2H3
• InChIKey: WXNMEPBMNZFWCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(propane-2-sulfonyl)ethan-1-ol
• IUPAC Traditional name: 2-(propane-2-sulfonyl)ethanol
• Synonyms: 2-(isopropylsulfonyl)ethanol

Database IDs

• CAS Number: 98288-49-4
• MDL Number: MFCD11916052

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7611231
• LogD (pH = 7.4): -0.7611231
• Log P: -0.7611231
• Molar Refractivity: 35.3301 cm^3
• Polarizability: 14.802752 Å^3
• Polar Surface Area: 54.37 Å^2