dimethyl [2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propyl] phosphate

C11H8F17O6P — CID 122463213

About dimethyl [2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propyl] phosphate

dimethyl [2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propyl] phosphate (PubChem CID 122463213) has the molecular formula C11H8F17O6P and a molecular weight of 590.12 g/mol. Its IUPAC name is dimethyl [2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propyl] phosphate.

Molecular Properties

• Compound Name: dimethyl [2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propyl] phosphate
• PubChem CID: 122463213
• Molecular Formula: C11H8F17O6P
• Molecular Weight: 590.12 g/mol
• Exact Mass: 589.98
• IUPAC Name: dimethyl [2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propyl] phosphate
• SMILES: COP(=O)(OC)OCC(F)(OC(F)(F)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C11H8F17O6P/c1-30-35(29,31-2)32-3-4(12,7(16,17)18)33-11(27,28)6(15,9(22,23)24)34-10(25,26)5(13,14)8(19,20)21/h3H2,1-2H3
• InChIKey: LDWPHIRQHRICLT-UHFFFAOYSA-N
• XLogP: 6.28
• TPSA: 63.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.12
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dimethyl [2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propyl] phosphate?

The IUPAC name of dimethyl [2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propyl] phosphate (CID 122463213) is dimethyl [2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propyl] phosphate.

What is the SMILES notation for dimethyl [2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propyl] phosphate?

The canonical SMILES for dimethyl [2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propyl] phosphate is COP(=O)(OC)OCC(F)(OC(F)(F)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F.

What is the InChIKey of dimethyl [2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propyl] phosphate?

The InChIKey is LDWPHIRQHRICLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F17O6P/c1-30-35(29,31-2)32-3-4(12,7(16,17)18)33-11(27,28)6(15,9(22,23)24)34-10(25,26)5(13,14)8(19,20)21/h3H2,1-2H3.

What are the key properties of dimethyl [2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propyl] phosphate?

dimethyl [2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propyl] phosphate has a molecular weight of 590.12 g/mol, XLogP of 6.28, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl [2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propyl] phosphate is sourced from PubChem (CID 122463213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).