dimethyl [1-(4-ethylphenyl)-1-hydroxyethyl]phosphonate

• ChemBase ID: 83633
• Molecular Formular: C12H19O4P
• Molecular Mass: 258.250621
• Monoisotopic Mass: 258.10209572
• SMILES: P(=O)(C(c1ccc(cc1)CC)(O)C)(OC)OC
• Canonical SMILES: CCc1ccc(cc1)C(P(=O)(OC)OC)(O)C
• InChI: InChI=1S/C12H19O4P/c1-5-10-6-8-11(9-7-10)12(2,13)17(14,15-3)16-4/h6-9,13H,5H2,1-4H3
• InChIKey: CRRWWDNAWWSEBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl [1-(4-ethylphenyl)-1-hydroxyethyl]phosphonate
• IUPAC Traditional name: dimethyl 1-(4-ethylphenyl)-1-hydroxyethylphosphonate
• Synonyms: dimethyl [1-(4-ethylphenyl)-1-hydroxyethyl]phosphonate

Database IDs

• MDL Number: MFCD00442921
• PubChem SID: 162070750
• PubChem CID: 2780642

CALCULATED PROPERTIES

• Acid pKa: 11.651595
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7290373
• LogD (pH = 7.4): 2.7290132
• Log P: 2.7290375
• Molar Refractivity: 66.8205 cm^3
• Polarizability: 26.603678 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true