2-fluoro-4-methanesulfonylphenol

• ChemBase ID: 22486
• Molecular Formular: C7H7FO3S
• Molecular Mass: 190.1920832
• Monoisotopic Mass: 190.0099933
• SMILES: c1(c(cc(cc1)S(=O)(=O)C)F)O
• Canonical SMILES: Oc1ccc(cc1F)S(=O)(=O)C
• InChI: InChI=1S/C7H7FO3S/c1-12(10,11)5-2-3-7(9)6(8)4-5/h2-4,9H,1H3
• InChIKey: OVEMQCGVMRIIHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-4-methanesulfonylphenol
• IUPAC Traditional name: 2-fluoro-4-methanesulfonylphenol
• Synonyms: 2-Fluoro-4-methylsulfonylphenol; 3-Fluoro-4-hydroxyphenyl methyl sulphone; 2-Fluoro-4-(methylsulphonyl)phenol

Database IDs

• CAS Number: 398456-87-6
• MDL Number: MFCD09264549
• PubChem SID: 160985793
• PubChem CID: 16128842

CALCULATED PROPERTIES

• Acid pKa: 6.589252
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6190231
• LogD (pH = 7.4): -0.19519822
• Log P: 0.65269095
• Molar Refractivity: 42.2589 cm^3
• Polarizability: 16.723951 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 92-94°C

Safety Information

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