{[(2S)-1-(decyloxy)-3-(2,2,2-trifluoroethoxy)propan-2-yl]oxy}(methoxy)phosphinic acid

• ChemBase ID: 5469
• Molecular Formular: C16H32F3O6P
• Molecular Mass: 408.3906506
• Monoisotopic Mass: 408.18886003
• SMILES: C(OCCCCCCCCCC)[C@H](O[P@@](=O)(O)OC)COCC(F)(F)F
• Canonical SMILES: CCCCCCCCCCOC[C@H](O[P@](=O)(OC)O)COCC(F)(F)F
• InChI: InChI=1S/C16H32F3O6P/c1-3-4-5-6-7-8-9-10-11-23-12-15(25-26(20,21)22-2)13-24-14-16(17,18)19/h15H,3-14H2,1-2H3,(H,20,21)/t15-/m0/s1
• InChIKey: YBCDZAGHRGXDRX-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[(2S)-1-(decyloxy)-3-(2,2,2-trifluoroethoxy)propan-2-yl]oxy}(methoxy)phosphinic acid
• IUPAC Traditional name: [(2S)-1-(decyloxy)-3-(2,2,2-trifluoroethoxy)propan-2-yl]oxy(methoxy)phosphinic acid
• Synonyms: 1-DECYL-3-TRIFLUORO ETHYL-SN-GLYCERO-2-PHOSPHOMETHANOL

Database IDs

• PubChem SID: 160968897; 99444307
• PubChem CID: 46937097

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.8975191
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.296601
• LogD (pH = 7.4): 2.2719655
• Log P: 4.648041
• Molar Refractivity: 92.3034 cm^3
• Polarizability: 36.219833 Å^3
• Polar Surface Area: 74.22 Å^2
• Rotatable Bonds: 18
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.96
• LOG S: -4.79
• Solubility (Water): 6.63e-03 g/l

DETAILS

DrugBank - DB07836

Drug information: experimental