4-fluoro-2-methanesulfonylphenol

• ChemBase ID: 22482
• Molecular Formular: C7H7FO3S
• Molecular Mass: 190.1920832
• Monoisotopic Mass: 190.0099933
• SMILES: c1(c(cc(cc1)F)S(=O)(=O)C)O
• Canonical SMILES: Fc1ccc(c(c1)S(=O)(=O)C)O
• InChI: InChI=1S/C7H7FO3S/c1-12(10,11)7-4-5(8)2-3-6(7)9/h2-4,9H,1H3
• InChIKey: KWWNBJSKFLDCBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-2-methanesulfonylphenol
• IUPAC Traditional name: 4-fluoro-2-methanesulfonylphenol
• Synonyms: 4-Fluoro-2-(methylsulphonyl)phenol; 4-Fluoro-2-methylsulfonylphenol

Database IDs

• MDL Number: MFCD09264546
• PubChem SID: 160985789
• PubChem CID: 26598079

CALCULATED PROPERTIES

• Acid pKa: 7.4668927
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2980694
• LogD (pH = 7.4): 1.0370055
• Log P: 1.302691
• Molar Refractivity: 42.2589 cm^3
• Polarizability: 16.726404 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 122 - 123 oC; 122-123°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false