4-methanesulfinylphenol

• ChemBase ID: 87798
• Molecular Formular: C7H8O2S
• Molecular Mass: 156.20222
• Monoisotopic Mass: 156.0245005
• SMILES: Oc1ccc(cc1)S(=O)C
• Canonical SMILES: Oc1ccc(cc1)S(=O)C
• InChI: InChI=1S/C7H8O2S/c1-10(9)7-4-2-6(8)3-5-7/h2-5,8H,1H3
• InChIKey: ZCQSJUGIZGMDDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methanesulfinylphenol
• IUPAC Traditional name: C7H8O2S
• Synonyms: 4-(Methylsulphinyl)phenol 98%

Database IDs

• CAS Number: 14763-64-5
• MDL Number: MFCD00464311
• PubChem SID: 162074838
• PubChem CID: 151936

CALCULATED PROPERTIES

• Acid pKa: 8.325534
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.4024508
• LogD (pH = 7.4): 0.3547131
• Log P: 0.40309513
• Molar Refractivity: 42.4005 cm^3
• Polarizability: 16.37141 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 46-50°C

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold