(2,5-dimethoxyphenyl)(diphenylphosphoroso)methanol

• ChemBase ID: 80799
• Molecular Formular: C21H21O4P
• Molecular Mass: 368.362801
• Monoisotopic Mass: 368.11774578
• SMILES: P(=O)(c1ccccc1)(c1ccccc1)C(c1c(ccc(c1)OC)OC)O
• Canonical SMILES: COc1ccc(c(c1)C(P(=O)(c1ccccc1)c1ccccc1)O)OC
• InChI: InChI=1S/C21H21O4P/c1-24-16-13-14-20(25-2)19(15-16)21(22)26(23,17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-15,21-22H,1-2H3
• InChIKey: RSMCNCDZDWNBLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,5-dimethoxyphenyl)(diphenylphosphoroso)methanol
• IUPAC Traditional name: (2,5-dimethoxyphenyl)(diphenylphosphoroso)methanol
• Synonyms: (2,5-dimethoxyphenyl)(diphenylphosphoryl)methanol

Database IDs

• MDL Number: MFCD00118025
• PubChem SID: 162067919
• PubChem CID: 317137

CALCULATED PROPERTIES

• Acid pKa: 12.47691
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.9573998
• LogD (pH = 7.4): 3.9573963
• Log P: 3.9574
• Molar Refractivity: 101.9505 cm^3
• Polarizability: 40.415977 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true