1-(benzenesulfonyl)propan-2-ol

• ChemBase ID: 271506
• Molecular Formular: C9H12O3S
• Molecular Mass: 200.25478
• Monoisotopic Mass: 200.05071524
• SMILES: S(=O)(=O)(CC(O)C)c1ccccc1
• Canonical SMILES: CC(CS(=O)(=O)c1ccccc1)O
• InChI: InChI=1S/C9H12O3S/c1-8(10)7-13(11,12)9-5-3-2-4-6-9/h2-6,8,10H,7H2,1H3
• InChIKey: ADGDGIOFSAGJEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(benzenesulfonyl)propan-2-ol
• IUPAC Traditional name: 1-(benzenesulfonyl)propan-2-ol
• Synonyms: 1-(benzenesulfonyl)propan-2-ol

Database IDs

• MDL Number: MFCD15201575
• PubChem SID: 164327416
• PubChem CID: 547258

CALCULATED PROPERTIES

• Acid pKa: 14.701253
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6922166
• LogD (pH = 7.4): 0.6922166
• Log P: 0.6922166
• Molar Refractivity: 50.2761 cm^3
• Polarizability: 20.62389 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 46 - 48°C
• Hydrophobicity(logP): 0.343

Product Information

• Purity: 95%