1,2,2,2-tetrafluoroethyl 1,1,2,2-tetrafluoro-2-[1,1,1,2,3,3-hexafluoro-3-(1,2,2-trifluoroethenoxy)propan-2-yl]oxyethanesulfonate

C9HF17O5S — CID 175973628

About 1,2,2,2-tetrafluoroethyl 1,1,2,2-tetrafluoro-2-[1,1,1,2,3,3-hexafluoro-3-(1,2,2-trifluoroethenoxy)propan-2-yl]oxyethanesulfonate

1,2,2,2-tetrafluoroethyl 1,1,2,2-tetrafluoro-2-[1,1,1,2,3,3-hexafluoro-3-(1,2,2-trifluoroethenoxy)propan-2-yl]oxyethanesulfonate (PubChem CID 175973628) has the molecular formula C9HF17O5S and a molecular weight of 544.14 g/mol. Its IUPAC name is 1,2,2,2-tetrafluoroethyl 1,1,2,2-tetrafluoro-2-[1,1,1,2,3,3-hexafluoro-3-(1,2,2-trifluoroethenoxy)propan-2-yl]oxyethanesulfonate.

Molecular Properties

• Compound Name: 1,2,2,2-tetrafluoroethyl 1,1,2,2-tetrafluoro-2-[1,1,1,2,3,3-hexafluoro-3-(1,2,2-trifluoroethenoxy)propan-2-yl]oxyethanesulfonate
• PubChem CID: 175973628
• Molecular Formula: C9HF17O5S
• Molecular Weight: 544.14 g/mol
• Exact Mass: 543.93
• IUPAC Name: 1,2,2,2-tetrafluoroethyl 1,1,2,2-tetrafluoro-2-[1,1,1,2,3,3-hexafluoro-3-(1,2,2-trifluoroethenoxy)propan-2-yl]oxyethanesulfonate
• SMILES: O=S(=O)(OC(F)C(F)(F)F)C(F)(F)C(F)(F)OC(F)(C(F)(F)F)C(F)(F)OC(F)=C(F)F
• InChI: InChI=1S/C9HF17O5S/c10-1(11)2(12)29-7(21,22)5(17,6(18,19)20)31-8(23,24)9(25,26)32(27,28)30-3(13)4(14,15)16/h3H
• InChIKey: WGIVLBWUYHKTAS-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.14
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,2,2,2-tetrafluoroethyl 1,1,2,2-tetrafluoro-2-[1,1,1,2,3,3-hexafluoro-3-(1,2,2-trifluoroethenoxy)propan-2-yl]oxyethanesulfonate?

The IUPAC name of 1,2,2,2-tetrafluoroethyl 1,1,2,2-tetrafluoro-2-[1,1,1,2,3,3-hexafluoro-3-(1,2,2-trifluoroethenoxy)propan-2-yl]oxyethanesulfonate (CID 175973628) is 1,2,2,2-tetrafluoroethyl 1,1,2,2-tetrafluoro-2-[1,1,1,2,3,3-hexafluoro-3-(1,2,2-trifluoroethenoxy)propan-2-yl]oxyethanesulfonate.

What is the SMILES notation for 1,2,2,2-tetrafluoroethyl 1,1,2,2-tetrafluoro-2-[1,1,1,2,3,3-hexafluoro-3-(1,2,2-trifluoroethenoxy)propan-2-yl]oxyethanesulfonate?

The canonical SMILES for 1,2,2,2-tetrafluoroethyl 1,1,2,2-tetrafluoro-2-[1,1,1,2,3,3-hexafluoro-3-(1,2,2-trifluoroethenoxy)propan-2-yl]oxyethanesulfonate is O=S(=O)(OC(F)C(F)(F)F)C(F)(F)C(F)(F)OC(F)(C(F)(F)F)C(F)(F)OC(F)=C(F)F.

What is the InChIKey of 1,2,2,2-tetrafluoroethyl 1,1,2,2-tetrafluoro-2-[1,1,1,2,3,3-hexafluoro-3-(1,2,2-trifluoroethenoxy)propan-2-yl]oxyethanesulfonate?

The InChIKey is WGIVLBWUYHKTAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9HF17O5S/c10-1(11)2(12)29-7(21,22)5(17,6(18,19)20)31-8(23,24)9(25,26)32(27,28)30-3(13)4(14,15)16/h3H.

What are the key properties of 1,2,2,2-tetrafluoroethyl 1,1,2,2-tetrafluoro-2-[1,1,1,2,3,3-hexafluoro-3-(1,2,2-trifluoroethenoxy)propan-2-yl]oxyethanesulfonate?

1,2,2,2-tetrafluoroethyl 1,1,2,2-tetrafluoro-2-[1,1,1,2,3,3-hexafluoro-3-(1,2,2-trifluoroethenoxy)propan-2-yl]oxyethanesulfonate has a molecular weight of 544.14 g/mol, XLogP of 5.27, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2,2,2-tetrafluoroethyl 1,1,2,2-tetrafluoro-2-[1,1,1,2,3,3-hexafluoro-3-(1,2,2-trifluoroethenoxy)propan-2-yl]oxyethanesulfonate is sourced from PubChem (CID 175973628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).