[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethyl] trifluoromethanesulfonate

C9H2F18O5S — CID 18995408

About [2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethyl] trifluoromethanesulfonate

[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethyl] trifluoromethanesulfonate (PubChem CID 18995408) has the molecular formula C9H2F18O5S and a molecular weight of 564.14 g/mol. Its IUPAC name is [2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethyl] trifluoromethanesulfonate.

Molecular Properties

• Compound Name: [2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethyl] trifluoromethanesulfonate
• PubChem CID: 18995408
• Molecular Formula: C9H2F18O5S
• Molecular Weight: 564.14 g/mol
• Exact Mass: 563.93
• IUPAC Name: [2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethyl] trifluoromethanesulfonate
• SMILES: O=S(=O)(OCC(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C9H2F18O5S/c10-2(11,1-30-33(28,29)9(25,26)27)31-7(21,22)8(23,24)32-6(19,20)4(14,15)3(12,13)5(16,17)18/h1H2
• InChIKey: UHGKHUAABGCWJA-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.14
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethyl] trifluoromethanesulfonate?

The IUPAC name of [2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethyl] trifluoromethanesulfonate (CID 18995408) is [2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethyl] trifluoromethanesulfonate.

What is the SMILES notation for [2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethyl] trifluoromethanesulfonate?

The canonical SMILES for [2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethyl] trifluoromethanesulfonate is O=S(=O)(OCC(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F.

What is the InChIKey of [2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethyl] trifluoromethanesulfonate?

The InChIKey is UHGKHUAABGCWJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H2F18O5S/c10-2(11,1-30-33(28,29)9(25,26)27)31-7(21,22)8(23,24)32-6(19,20)4(14,15)3(12,13)5(16,17)18/h1H2.

What are the key properties of [2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethyl] trifluoromethanesulfonate?

[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethyl] trifluoromethanesulfonate has a molecular weight of 564.14 g/mol, XLogP of 5.09, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethyl] trifluoromethanesulfonate is sourced from PubChem (CID 18995408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).