(1S)-1-(4-methanesulfonylphenyl)ethan-1-ol

• ChemBase ID: 280748
• Molecular Formular: C9H12O3S
• Molecular Mass: 200.25478
• Monoisotopic Mass: 200.05071524
• SMILES: S(=O)(=O)(c1ccc(cc1)[C@@H](O)C)C
• Canonical SMILES: C[C@@H](c1ccc(cc1)S(=O)(=O)C)O
• InChI: InChI=1S/C9H12O3S/c1-7(10)8-3-5-9(6-4-8)13(2,11)12/h3-7,10H,1-2H3/t7-/m0/s1
• InChIKey: NYXCSMWVRWOPJP-ZETCQYMHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-1-(4-methanesulfonylphenyl)ethan-1-ol
• IUPAC Traditional name: (1S)-1-(4-methanesulfonylphenyl)ethanol
• Synonyms: (1S)-1-[4-(methylsulfonyl)phenyl]ethanol

Database IDs

• MDL Number: MFCD09863783
• PubChem SID: 180666279
• PubChem CID: 25324439

CALCULATED PROPERTIES

• Acid pKa: 14.620124
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.4627796
• LogD (pH = 7.4): 0.46277958
• Log P: 0.4627796
• Molar Refractivity: 51.2963 cm^3
• Polarizability: 20.617277 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.228

Product Information

• Purity: 95%