(diphenylphosphoroso)(4-ethoxyphenyl)methanol

• ChemBase ID: 80795
• Molecular Formular: C21H21O3P
• Molecular Mass: 352.363401
• Monoisotopic Mass: 352.12283116
• SMILES: P(=O)(c1ccccc1)(c1ccccc1)C(c1ccc(cc1)OCC)O
• Canonical SMILES: CCOc1ccc(cc1)C(P(=O)(c1ccccc1)c1ccccc1)O
• InChI: InChI=1S/C21H21O3P/c1-2-24-18-15-13-17(14-16-18)21(22)25(23,19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-16,21-22H,2H2,1H3
• InChIKey: HRSHWBUDMYWLOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00118003
• PubChem SID: 162067915
• PubChem CID: 2776604

CALCULATED PROPERTIES

• Acid pKa: 12.737232
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.5526
• LogD (pH = 7.4): 4.552598
• Log P: 4.5526
• Molar Refractivity: 100.2359 cm^3
• Polarizability: 39.750847 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true