(diphenylphosphoroso)(4-fluorophenyl)methanol

• ChemBase ID: 95527
• Molecular Formular: C19H16FO2P
• Molecular Mass: 326.3013042
• Monoisotopic Mass: 326.0871946
• SMILES: P(=O)(c1ccccc1)(c1ccccc1)C(c1ccc(cc1)F)O
• Canonical SMILES: Fc1ccc(cc1)C(P(=O)(c1ccccc1)c1ccccc1)O
• InChI: InChI=1S/C19H16FO2P/c20-16-13-11-15(12-14-16)19(21)23(22,17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-14,19,21H
• InChIKey: QXTFKOSIJXEMSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (diphenylphosphoroso)(4-fluorophenyl)methanol
• IUPAC Traditional name: (diphenylphosphoroso)(4-fluorophenyl)methanol
• Synonyms: (diphenylphosphoryl)(4-fluorophenyl)methanol

Database IDs

• MDL Number: MFCD00118220
• PubChem SID: 162082176
• PubChem CID: 317138

CALCULATED PROPERTIES

• Acid pKa: 12.701203
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.6023
• LogD (pH = 7.4): 4.602298
• Log P: 4.6023
• Molar Refractivity: 89.2405 cm^3
• Polarizability: 35.03033 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true