1-(2-methanesulfonylphenyl)propan-2-ol

• ChemBase ID: 249063
• Molecular Formular: C10H14O3S
• Molecular Mass: 214.28136
• Monoisotopic Mass: 214.06636531
• SMILES: S(=O)(=O)(c1c(CC(O)C)cccc1)C
• Canonical SMILES: CC(Cc1ccccc1S(=O)(=O)C)O
• InChI: InChI=1S/C10H14O3S/c1-8(11)7-9-5-3-4-6-10(9)14(2,12)13/h3-6,8,11H,7H2,1-2H3
• InChIKey: CUQHTNZORNLLQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18290014
• PubChem SID: 164304973
• PubChem CID: 63201022

CALCULATED PROPERTIES

• Acid pKa: 15.4166975
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7514408
• LogD (pH = 7.4): 0.7514408
• Log P: 0.7514408
• Molar Refractivity: 56.0513 cm^3
• Polarizability: 22.38326 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 55 - 57°C
• Hydrophobicity(logP): 0.0010

Product Information

• Purity: 95%