2-methanesulfonylphenol

• ChemBase ID: 41568
• Molecular Formular: C7H8O3S
• Molecular Mass: 172.20162
• Monoisotopic Mass: 172.01941512
• SMILES: S(=O)(=O)(c1c(O)cccc1)C
• Canonical SMILES: Oc1ccccc1S(=O)(=O)C
• InChI: InChI=1S/C7H8O3S/c1-11(9,10)7-5-3-2-4-6(7)8/h2-5,8H,1H3
• InChIKey: ZWTZHHHSRDUVRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methanesulfonylphenol
• IUPAC Traditional name: 2-methanesulfonylphenol
• Synonyms: 2-(Methylsulfonyl)benzenol; 2-Hydroxyphenyl methyl sulphone; 2-(Methylsulphonyl)phenol 98%

Database IDs

• CAS Number: 27489-33-4
• MDL Number: MFCD00127516
• PubChem SID: 162046331
• PubChem CID: 598998

CALCULATED PROPERTIES

• Acid pKa: 7.7645245
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1576538
• LogD (pH = 7.4): 1.005657
• Log P: 1.159989
• Molar Refractivity: 42.0425 cm^3
• Polarizability: 16.94687 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 88 - 90 °C; 88-90°C

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold/Store under Argon; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%