[3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-5-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate

C16H3F23O6S2 — CID 102392146

IUPAC[3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-5-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cc(OS(=O)(=O)C(F)(F)F)cc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1)C(F)(F)F
InChIInChI=1S/C16H3F23O6S2/c17-7(18,8(19,20)9(21,22)10(23,24)11(25,26)12(27,28)13(29,30)14(31,32)33)4-1-5(44-46(40,41)15(34,35)36)3-6(2-4)45-47(42,43)16(37,38)39/h1-3H
InChIKeyVETFJQNIQIJLML-UHFFFAOYSA-N
MW792.28 g/mol
LogP7.61
Rot. Bonds11

About [3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-5-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate

[3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-5-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate (PubChem CID 102392146) has the molecular formula C16H3F23O6S2 and a molecular weight of 792.28 g/mol. Its IUPAC name is [3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-5-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-5-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate
PubChem CID102392146
Molecular FormulaC16H3F23O6S2
Molecular Weight792.28 g/mol
Exact Mass791.90
IUPAC Name[3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-5-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cc(OS(=O)(=O)C(F)(F)F)cc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1)C(F)(F)F
InChIInChI=1S/C16H3F23O6S2/c17-7(18,8(19,20)9(21,22)10(23,24)11(25,26)12(27,28)13(29,30)14(31,32)33)4-1-5(44-46(40,41)15(34,35)36)3-6(2-4)45-47(42,43)16(37,38)39/h1-3H
InChIKeyVETFJQNIQIJLML-UHFFFAOYSA-N
XLogP7.61
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500792.28
LogP ≤ 57.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

Analyze [3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-5-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-5-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate?
The IUPAC name of [3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-5-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate (CID 102392146) is [3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-5-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-5-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate?
The canonical SMILES for [3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-5-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate is O=S(=O)(Oc1cc(OS(=O)(=O)C(F)(F)F)cc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1)C(F)(F)F.
What is the InChIKey of [3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-5-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate?
The InChIKey is VETFJQNIQIJLML-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H3F23O6S2/c17-7(18,8(19,20)9(21,22)10(23,24)11(25,26)12(27,28)13(29,30)14(31,32)33)4-1-5(44-46(40,41)15(34,35)36)3-6(2-4)45-47(42,43)16(37,38)39/h1-3H.
What are the key properties of [3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-5-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate?
[3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-5-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate has a molecular weight of 792.28 g/mol, XLogP of 7.61, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-5-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 102392146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).