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

• ChemBase ID: 55301
• Molecular Formular: C5H14O4S
• Molecular Mass: 170.22726
• Monoisotopic Mass: 170.06127993
• SMILES: CC(S(=O)(=O)CCO)C.O
• Canonical SMILES: OCCS(=O)(=O)C(C)C.O
• InChI: InChI=1S/C5H12O3S.H2O/c1-5(2)9(7,8)4-3-6;/h5-6H,3-4H2,1-2H3;1H2
• InChIKey: BCQGRXNFFDATIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 98288-49-4
• MDL Number: MFCD16036097
• PubChem SID: 162060064
• PubChem CID: 50998503

CALCULATED PROPERTIES

• Acid pKa: 14.896579
• 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
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false