(3-methanesulfonylphenyl)methanol

• ChemBase ID: 292863
• Molecular Formular: C8H10O3S
• Molecular Mass: 186.2282
• Monoisotopic Mass: 186.03506518
• SMILES: CS(=O)(=O)c1cccc(CO)c1
• Canonical SMILES: OCc1cccc(c1)S(=O)(=O)C
• InChI: InChI=1S/C8H10O3S/c1-12(10,11)8-4-2-3-7(5-8)6-9/h2-5,9H,6H2,1H3
• InChIKey: XFMFNVYEANZUHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-methanesulfonylphenyl)methanol
• IUPAC Traditional name: (3-methanesulfonylphenyl)methanol
• Synonyms: (3-(Methylsulfonyl)phenyl)methanol

Database IDs

• CAS Number: 220798-39-0
• MDL Number: MFCD15527275
• PubChem SID: 180678394
• PubChem CID: 23549738

CALCULATED PROPERTIES

• Acid pKa: 14.699592
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.04620459
• LogD (pH = 7.4): 0.04620457
• Log P: 0.04620459
• Molar Refractivity: 46.8775 cm^3
• Polarizability: 18.784199 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%