ethoxy(hexyl)phosphinic acid

• ChemBase ID: 3924
• Molecular Formular: C8H19O3P
• Molecular Mass: 194.208421
• Monoisotopic Mass: 194.1071811
• SMILES: CCCCCC[P@](=O)(O)OCC
• Canonical SMILES: CCCCCC[P@@](=O)(OCC)O
• InChI: InChI=1S/C8H19O3P/c1-3-5-6-7-8-12(9,10)11-4-2/h3-8H2,1-2H3,(H,9,10)
• InChIKey: XPLOQMVUXWZLET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethoxy(hexyl)phosphinic acid
• IUPAC Traditional name: ethoxy-hexylphosphinic acid
• Synonyms: N-Hexylphosphonate Ethyl Ester

Database IDs

• PubChem SID: 46508743; 160967359
• PubChem CID: 446896

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.9330729
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.46248487
• LogD (pH = 7.4): -0.4852451
• Log P: 1.8202786
• Molar Refractivity: 49.6083 cm^3
• Polarizability: 19.917158 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.06
• LOG S: -1.36
• Solubility (Water): 8.53e+00 g/l

DETAILS

DrugBank - DB04321

Drug information: experimental