2-methanesulfonyl-1-phenylethan-1-ol

• ChemBase ID: 266356
• Molecular Formular: C9H12O3S
• Molecular Mass: 200.25478
• Monoisotopic Mass: 200.05071524
• SMILES: S(=O)(=O)(CC(c1ccccc1)O)C
• Canonical SMILES: OC(c1ccccc1)CS(=O)(=O)C
• InChI: InChI=1S/C9H12O3S/c1-13(11,12)7-9(10)8-5-3-2-4-6-8/h2-6,9-10H,7H2,1H3
• InChIKey: FVZQEVNJWREWHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methanesulfonyl-1-phenylethan-1-ol
• IUPAC Traditional name: 2-methanesulfonyl-1-phenylethanol
• Synonyms: 2-methanesulfonyl-1-phenylethan-1-ol

Database IDs

• MDL Number: MFCD00093203
• PubChem SID: 164322266
• PubChem CID: 220240

CALCULATED PROPERTIES

• Acid pKa: 13.627605
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.054644354
• LogD (pH = 7.4): -0.054644607
• Log P: -0.05464435
• Molar Refractivity: 50.6115 cm^3
• Polarizability: 20.655542 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 103 - 105°C
• Hydrophobicity(logP): -0.146

Product Information

• Purity: 95%