(4-methanesulfonylphenyl)methanol

• ChemBase ID: 10635
• Molecular Formular: C8H10O3S
• Molecular Mass: 186.2282
• Monoisotopic Mass: 186.03506518
• SMILES: c1c(ccc(c1)S(=O)(=O)C)CO
• Canonical SMILES: OCc1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C8H10O3S/c1-12(10,11)8-4-2-7(6-9)3-5-8/h2-5,9H,6H2,1H3
• InChIKey: LUECCFBGAJOLOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-methanesulfonylphenyl)methanol
• IUPAC Traditional name: (4-methanesulfonylphenyl)methanol
• Synonyms: (4-(Methylsulfonyl)phenyl)methanol; 4-(Methylsulfonyl)benzyl alcohol

Database IDs

• CAS Number: 22821-77-8
• MDL Number: MFCD03425695
• PubChem SID: 160973942
• PubChem CID: 3801026

CALCULATED PROPERTIES

• Acid pKa: 14.789361
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.04620459
• LogD (pH = 7.4): 0.046204574
• Log P: 0.04620459
• Molar Refractivity: 46.8775 cm^3
• Polarizability: 18.784136 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 82-84°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%