diphenyl [(1S,2R)-1,2,3-trihydroxypropyl]phosphonate

• ChemBase ID: 280817
• Molecular Formular: C15H17O6P
• Molecular Mass: 324.265641
• Monoisotopic Mass: 324.07627489
• SMILES: P(=O)([C@@H]([C@H](O)CO)O)(Oc1ccccc1)Oc1ccccc1
• Canonical SMILES: OC[C@H]([C@H](P(=O)(Oc1ccccc1)Oc1ccccc1)O)O
• InChI: InChI=1S/C15H17O6P/c16-11-14(17)15(18)22(19,20-12-7-3-1-4-8-12)21-13-9-5-2-6-10-13/h1-10,14-18H,11H2/t14-,15+/m1/s1
• InChIKey: KIZVECBERHNAHK-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diphenyl [(1S,2R)-1,2,3-trihydroxypropyl]phosphonate
• IUPAC Traditional name: diphenyl (1S,2R)-1,2,3-trihydroxypropylphosphonate
• Synonyms: diphenyl (1S,2R)-1,2,3-trihydroxypropylphosphonate

Database IDs

• MDL Number: MFCD09863828
• PubChem SID: 180666348
• PubChem CID: 25324518

CALCULATED PROPERTIES

• Acid pKa: 11.434838
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.5273485
• LogD (pH = 7.4): 1.527309
• Log P: 1.527349
• Molar Refractivity: 79.4473 cm^3
• Polarizability: 31.99309 Å^3
• Polar Surface Area: 96.22 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.082

Product Information

• Purity: 95%