3-methanesulfonylphenol

• ChemBase ID: 258414
• Molecular Formular: C7H8O3S
• Molecular Mass: 172.20162
• Monoisotopic Mass: 172.01941512
• SMILES: S(=O)(=O)(c1cc(O)ccc1)C
• Canonical SMILES: Oc1cccc(c1)S(=O)(=O)C
• InChI: InChI=1S/C7H8O3S/c1-11(9,10)7-4-2-3-6(8)5-7/h2-5,8H,1H3
• InChIKey: MRZXZRGNTXHLKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methanesulfonylphenol
• IUPAC Traditional name: 3-methanesulfonylphenol
• Synonyms: 3-methanesulfonylphenol; 3-Methanesulfonyl-phenol

Database IDs

• CAS Number: 14763-61-2
• MDL Number: MFCD11839805
• PubChem SID: 164314324
• PubChem CID: 637556

CALCULATED PROPERTIES

• Acid pKa: 8.426741
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5094788
• LogD (pH = 7.4): 0.47124195
• Log P: 0.509989
• Molar Refractivity: 42.0425 cm^3
• Polarizability: 16.944468 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 69 - 71°C
• Hydrophobicity(logP): 0.576

Product Information

• Purity: 95%; 97%