[2,2,3,3-tetrafluoro-3-[1,1,2,2,3,3-hexafluoro-3-[1,1,2,2,3,3-hexafluoro-3-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propoxy]sulfanylpropyl] trifluoromethanesulfonate

C13H2F26O6S2 — CID 166683735

About [2,2,3,3-tetrafluoro-3-[1,1,2,2,3,3-hexafluoro-3-[1,1,2,2,3,3-hexafluoro-3-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propoxy]sulfanylpropyl] trifluoromethanesulfonate

[2,2,3,3-tetrafluoro-3-[1,1,2,2,3,3-hexafluoro-3-[1,1,2,2,3,3-hexafluoro-3-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propoxy]sulfanylpropyl] trifluoromethanesulfonate (PubChem CID 166683735) has the molecular formula C13H2F26O6S2 and a molecular weight of 812.23 g/mol. Its IUPAC name is [2,2,3,3-tetrafluoro-3-[1,1,2,2,3,3-hexafluoro-3-[1,1,2,2,3,3-hexafluoro-3-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propoxy]sulfanylpropyl] trifluoromethanesulfonate.

Molecular Properties

• Compound Name: [2,2,3,3-tetrafluoro-3-[1,1,2,2,3,3-hexafluoro-3-[1,1,2,2,3,3-hexafluoro-3-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propoxy]sulfanylpropyl] trifluoromethanesulfonate
• PubChem CID: 166683735
• Molecular Formula: C13H2F26O6S2
• Molecular Weight: 812.23 g/mol
• Exact Mass: 811.89
• IUPAC Name: [2,2,3,3-tetrafluoro-3-[1,1,2,2,3,3-hexafluoro-3-[1,1,2,2,3,3-hexafluoro-3-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propoxy]sulfanylpropyl] trifluoromethanesulfonate
• SMILES: O=S(=O)(OCC(F)(F)C(F)(F)SOC(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C13H2F26O6S2/c14-2(15,1-42-47(40,41)13(37,38)39)12(35,36)46-45-11(33,34)5(20,21)10(31,32)44-9(29,30)4(18,19)8(27,28)43-7(25,26)3(16,17)6(22,23)24/h1H2
• InChIKey: UTZXDBKNUQAERP-UHFFFAOYSA-N
• XLogP: 8.21
• TPSA: 71.06 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	812.23
LogP ≤ 5	8.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [2,2,3,3-tetrafluoro-3-[1,1,2,2,3,3-hexafluoro-3-[1,1,2,2,3,3-hexafluoro-3-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propoxy]sulfanylpropyl] trifluoromethanesulfonate (CID 166683735) is [2,2,3,3-tetrafluoro-3-[1,1,2,2,3,3-hexafluoro-3-[1,1,2,2,3,3-hexafluoro-3-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propoxy]sulfanylpropyl] trifluoromethanesulfonate.

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

The canonical SMILES for [2,2,3,3-tetrafluoro-3-[1,1,2,2,3,3-hexafluoro-3-[1,1,2,2,3,3-hexafluoro-3-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propoxy]sulfanylpropyl] trifluoromethanesulfonate is O=S(=O)(OCC(F)(F)C(F)(F)SOC(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F.

What is the InChIKey of [2,2,3,3-tetrafluoro-3-[1,1,2,2,3,3-hexafluoro-3-[1,1,2,2,3,3-hexafluoro-3-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propoxy]sulfanylpropyl] trifluoromethanesulfonate?

The InChIKey is UTZXDBKNUQAERP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H2F26O6S2/c14-2(15,1-42-47(40,41)13(37,38)39)12(35,36)46-45-11(33,34)5(20,21)10(31,32)44-9(29,30)4(18,19)8(27,28)43-7(25,26)3(16,17)6(22,23)24/h1H2.

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

[2,2,3,3-tetrafluoro-3-[1,1,2,2,3,3-hexafluoro-3-[1,1,2,2,3,3-hexafluoro-3-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propoxy]sulfanylpropyl] trifluoromethanesulfonate has a molecular weight of 812.23 g/mol, XLogP of 8.21, 16 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2,2,3,3-tetrafluoro-3-[1,1,2,2,3,3-hexafluoro-3-[1,1,2,2,3,3-hexafluoro-3-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propoxy]sulfanylpropyl] trifluoromethanesulfonate is sourced from PubChem (CID 166683735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).