bis[5-methyl-2-(propan-2-yl)cyclohexyl] [(2-fluorophenyl)(hydroxy)methyl]phosphonate

• ChemBase ID: 113292
• Molecular Formular: C27H44FO4P
• Molecular Mass: 482.6080242
• Monoisotopic Mass: 482.29612474
• SMILES: P(=O)(C(c1c(F)cccc1)O)(OC1C(CCC(C1)C)C(C)C)OC1C(CCC(C1)C)C(C)C
• Canonical SMILES: CC1CCC(C(C1)OP(=O)(C(c1ccccc1F)O)OC1CC(C)CCC1C(C)C)C(C)C
• InChI: InChI=1S/C27H44FO4P/c1-17(2)21-13-11-19(5)15-25(21)31-33(30,27(29)23-9-7-8-10-24(23)28)32-26-16-20(6)12-14-22(26)18(3)4/h7-10,17-22,25-27,29H,11-16H2,1-6H3
• InChIKey: BTMZUQIPLOYBMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis[5-methyl-2-(propan-2-yl)cyclohexyl] [(2-fluorophenyl)(hydroxy)methyl]phosphonate
• IUPAC Traditional name: bis(2-isopropyl-5-methylcyclohexyl) (2-fluorophenyl)(hydroxy)methylphosphonate
• Synonyms: bis(2-Isopropyl-5-methylcyclohexyl) [(2-fluorophenyl)(hydroxy)methyl]phosphonate

Database IDs

• MDL Number: MFCD01409319
• PubChem SID: 162098725
• PubChem CID: 2770171

CALCULATED PROPERTIES

• Acid pKa: 11.451773
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 7.6471934
• LogD (pH = 7.4): 7.647156
• Log P: 7.647194
• Molar Refractivity: 130.8343 cm^3
• Polarizability: 52.47875 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Partition Coefficient: 7.886

Product Information

• Purity: 95+%