[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethoxy]ethyl] trifluoromethanesulfonate

C8H2F16O6S — CID 18995449

About [2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethoxy]ethyl] trifluoromethanesulfonate

[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethoxy]ethyl] trifluoromethanesulfonate (PubChem CID 18995449) has the molecular formula C8H2F16O6S and a molecular weight of 530.13 g/mol. Its IUPAC name is [2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethoxy]ethyl] trifluoromethanesulfonate.

Molecular Properties

• Compound Name: [2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethoxy]ethyl] trifluoromethanesulfonate
• PubChem CID: 18995449
• Molecular Formula: C8H2F16O6S
• Molecular Weight: 530.13 g/mol
• Exact Mass: 529.93
• IUPAC Name: [2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethoxy]ethyl] trifluoromethanesulfonate
• SMILES: O=S(=O)(OCC(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C8H2F16O6S/c9-2(10,1-27-31(25,26)8(22,23)24)28-3(11,12)4(13,14)29-5(15,16)6(17,18)30-7(19,20)21/h1H2
• InChIKey: RRTLVOLKFKZHTI-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 71.06 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.13
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethoxy]ethyl] trifluoromethanesulfonate?

The IUPAC name of [2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethoxy]ethyl] trifluoromethanesulfonate (CID 18995449) is [2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethoxy]ethyl] trifluoromethanesulfonate.

What is the SMILES notation for [2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethoxy]ethyl] trifluoromethanesulfonate?

The canonical SMILES for [2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethoxy]ethyl] trifluoromethanesulfonate is O=S(=O)(OCC(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)F)C(F)(F)F.

What is the InChIKey of [2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethoxy]ethyl] trifluoromethanesulfonate?

The InChIKey is RRTLVOLKFKZHTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H2F16O6S/c9-2(10,1-27-31(25,26)8(22,23)24)28-3(11,12)4(13,14)29-5(15,16)6(17,18)30-7(19,20)21/h1H2.

What are the key properties of [2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethoxy]ethyl] trifluoromethanesulfonate?

[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethoxy]ethyl] trifluoromethanesulfonate has a molecular weight of 530.13 g/mol, XLogP of 4.39, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethoxy]ethyl] trifluoromethanesulfonate is sourced from PubChem (CID 18995449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).