(3-phenylpentan-3-yl)phosphonate

• ChemBase ID: 179995
• Molecular Formular: C11H15O3P--
• Molecular Mass: 226.208761
• Monoisotopic Mass: 226.07588097
• SMILES: C(c1ccccc1)(P(=O)([O-])[O-])(CC)CC
• Canonical SMILES: CCC(P(=O)([O-])[O-])(c1ccccc1)CC
• InChI: InChI=1S/C11H17O3P/c1-3-11(4-2,15(12,13)14)10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3,(H2,12,13,14)/p-2
• InChIKey: KGAQNLFNIMUXCK-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-phenylpentan-3-yl)phosphonate
• IUPAC Traditional name: 3-phenylpentan-3-ylphosphonate
• Synonyms: Diethyl-benzyl -phosphonate

Database IDs

• CAS Number: 1080-32-6
• PubChem SID: 164235905
• PubChem CID: 26343947

CALCULATED PROPERTIES

• Acid pKa: 1.6236902
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.14548633
• LogD (pH = 7.4): -0.22879216
• Log P: 2.1498718
• Molar Refractivity: 58.0236 cm^3
• Polarizability: 23.482815 Å^3
• Polar Surface Area: 63.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true