trisodium 3-(benzyloxy)-2-(phosphonatooxy)propanoate

• ChemBase ID: 179279
• Molecular Formular: C10H10Na3O7P
• Molecular Mass: 342.125271
• Monoisotopic Mass: 341.98572213
• SMILES: C(C(=O)[O-])(OP(=O)([O-])[O-])COCc1ccccc1.[Na+].[Na+].[Na+]
• Canonical SMILES: [O-]C(=O)C(OP(=O)([O-])[O-])COCc1ccccc1.[Na+].[Na+].[Na+]
• InChI: InChI=1S/C10H13O7P.3Na/c11-10(12)9(17-18(13,14)15)7-16-6-8-4-2-1-3-5-8;;;/h1-5,9H,6-7H2,(H,11,12)(H2,13,14,15);;;/q;3*+1/p-3
• InChIKey: CPKFPIOUXDLRTA-UHFFFAOYSA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: trisodium 3-(benzyloxy)-2-(phosphonatooxy)propanoate
• IUPAC Traditional name: trisodium 3-(benzyloxy)-2-(phosphonatooxy)propanoate
• Synonyms: Trisodium 3-O-Benzyl-2-phosphonyl-D-glycerate

Database IDs

• PubChem SID: 164235189
• PubChem CID: 45040654

CALCULATED PROPERTIES

• Acid pKa: 0.5468314
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -3.6093607
• LogD (pH = 7.4): -6.557728
• Log P: 0.7252941
• Molar Refractivity: 69.2139 cm^3
• Polarizability: 23.687859 Å^3
• Polar Surface Area: 121.78 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Water
• Apperance: White Solid