(diphenylphosphoroso)(4-methoxyphenyl)methanol

• ChemBase ID: 80783
• Molecular Formular: C20H19O3P
• Molecular Mass: 338.336821
• Monoisotopic Mass: 338.1071811
• SMILES: P(=O)(c1ccccc1)(c1ccccc1)C(c1ccc(cc1)OC)O
• Canonical SMILES: COc1ccc(cc1)C(P(=O)(c1ccccc1)c1ccccc1)O
• InChI: InChI=1S/C20H19O3P/c1-23-17-14-12-16(13-15-17)20(21)24(22,18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-15,20-21H,1H3
• InChIKey: SYYQNCCGNQDEMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00045689
• PubChem SID: 162067903
• PubChem CID: 2776593

CALCULATED PROPERTIES

• Acid pKa: 12.737971
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.2101
• LogD (pH = 7.4): 4.210098
• Log P: 4.2101
• Molar Refractivity: 95.4873 cm^3
• Polarizability: 37.90674 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true