1-[(diphenylphosphoroso)(hydroxy)methyl]naphthalen-2-ol

• ChemBase ID: 80824
• Molecular Formular: C23H19O3P
• Molecular Mass: 374.368921
• Monoisotopic Mass: 374.1071811
• SMILES: P(=O)(c1ccccc1)(c1ccccc1)C(c1c2c(ccc1O)cccc2)O
• Canonical SMILES: Oc1ccc2c(c1C(P(=O)(c1ccccc1)c1ccccc1)O)cccc2
• InChI: InChI=1S/C23H19O3P/c24-21-16-15-17-9-7-8-14-20(17)22(21)23(25)27(26,18-10-3-1-4-11-18)19-12-5-2-6-13-19/h1-16,23-25H
• InChIKey: LOJFEDRVGMMLQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(diphenylphosphoroso)(hydroxy)methyl]naphthalen-2-ol
• IUPAC Traditional name: 1-[(diphenylphosphoroso)(hydroxy)methyl]naphthalen-2-ol
• Synonyms: 1-[(diphenylphosphoryl)(hydroxy)methyl]-2-naphthol

Database IDs

• MDL Number: MFCD00118224
• PubChem SID: 162067943
• PubChem CID: 2776634

CALCULATED PROPERTIES

• Acid pKa: 9.559956
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 5.1805625
• LogD (pH = 7.4): 5.1776133
• Log P: 5.1806
• Molar Refractivity: 107.4552 cm^3
• Polarizability: 43.539753 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false