(3,5-dimethanesulfonylphenyl)methanol

• ChemBase ID: 12320
• Molecular Formular: C9H12O5S2
• Molecular Mass: 264.31858
• Monoisotopic Mass: 264.01261548
• SMILES: C(O)c1cc(cc(c1)S(=O)(=O)C)S(=O)(=O)C
• Canonical SMILES: OCc1cc(cc(c1)S(=O)(=O)C)S(=O)(=O)C
• InChI: InChI=1S/C9H12O5S2/c1-15(11,12)8-3-7(6-10)4-9(5-8)16(2,13)14/h3-5,10H,6H2,1-2H3
• InChIKey: IDDJNQHFOJHFCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3,5-dimethanesulfonylphenyl)methanol
• IUPAC Traditional name: (3,5-dimethanesulfonylphenyl)methanol
• Synonyms: [3,5-Bis(methylsulfonyl)phenyl]methanol; 3,5-Bis(methylsulphonyl)benzyl alcohol

Database IDs

• CAS Number: 849924-86-3
• MDL Number: MFCD04037983
• PubChem SID: 160975627
• PubChem CID: 2761106

CALCULATED PROPERTIES

• LogD (pH = 7.4): -1.1134869
• Log P: -1.1134869
• Molar Refractivity: 60.8811 cm^3
• Polarizability: 24.858803 Å^3
• Polar Surface Area: 88.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 14.363194
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.1134869

PROPERTIES

Physical Property

• Melting Point: 126-129°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false