tris[ethoxy(hydroxy)phosphoryl]acetate

• ChemBase ID: 180022
• Molecular Formular: C8H18O11P3-
• Molecular Mass: 383.143203
• Monoisotopic Mass: 383.00619629
• SMILES: C(=O)(C(P(=O)(OCC)O)(P(=O)(OCC)O)P(=O)(OCC)O)[O-]
• Canonical SMILES: CCOP(=O)(C(P(=O)(OCC)O)(P(=O)(OCC)O)C(=O)[O-])O
• InChI: InChI=1S/C8H19O11P3/c1-4-17-20(11,12)8(7(9)10,21(13,14)18-5-2)22(15,16)19-6-3/h4-6H2,1-3H3,(H,9,10)(H,11,12)(H,13,14)(H,15,16)/p-1
• InChIKey: KOVDMZHKJANDKR-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: tris[ethoxy(hydroxy)phosphoryl]acetate
• IUPAC Traditional name: tris[ethoxy(hydroxy)phosphoryl]acetate
• Synonyms: Triethylphosphonoacetate

Database IDs

• CAS Number: 867-13-0
• PubChem SID: 164235932
• PubChem CID: 21949991

CALCULATED PROPERTIES

• Acid pKa: 0.67789876
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): -8.751567
• LogD (pH = 7.4): -10.520967
• Log P: -0.58551425
• Molar Refractivity: 84.2699 cm^3
• Polarizability: 29.96757 Å^3
• Polar Surface Area: 179.72 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true