1-(4-methylbenzenesulfonyl)propan-2-ol

• ChemBase ID: 274364
• Molecular Formular: C10H14O3S
• Molecular Mass: 214.28136
• Monoisotopic Mass: 214.06636531
• SMILES: S(=O)(=O)(CC(O)C)c1ccc(cc1)C
• Canonical SMILES: CC(CS(=O)(=O)c1ccc(cc1)C)O
• InChI: InChI=1S/C10H14O3S/c1-8-3-5-10(6-4-8)14(12,13)7-9(2)11/h3-6,9,11H,7H2,1-2H3
• InChIKey: FKWONTUYTTWYST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methylbenzenesulfonyl)propan-2-ol
• IUPAC Traditional name: 1-(4-methylbenzenesulfonyl)propan-2-ol
• Synonyms: 1-[(4-methylbenzene)sulfonyl]propan-2-ol

Database IDs

• MDL Number: MFCD18838789
• PubChem SID: 164330274
• PubChem CID: 11229637

CALCULATED PROPERTIES

• Acid pKa: 14.701254
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2056379
• LogD (pH = 7.4): 1.2056379
• Log P: 1.2056379
• Molar Refractivity: 55.3173 cm^3
• Polarizability: 22.384151 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 76 - 78°C
• Hydrophobicity(logP): 0.842

Product Information

• Purity: 95%