1-fluoro-2-(1-fluoropyridin-1-ium-2-yl)pyridin-1-ium;bis(trifluoromethanesulfonate)

C12H8F8N2O6S2 — CID 10814995

IUPAC1-fluoro-2-(1-fluoropyridin-1-ium-2-yl)pyridin-1-ium;bis(trifluoromethanesulfonate)
SMILESF[n+]1ccccc1-c1cccc[n+]1F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C10H8F2N2.2CHF3O3S/c11-13-7-3-1-5-9(13)10-6-2-4-8-14(10)12;2*2-1(3,4)8(5,6)7/h1-8H;2*(H,5,6,7)/q+2;;/p-2
InChIKeyUXBCIRUNXDVIBS-UHFFFAOYSA-L
MW492.32 g/mol
LogP1.50
Rot. Bonds1

About 1-fluoro-2-(1-fluoropyridin-1-ium-2-yl)pyridin-1-ium;bis(trifluoromethanesulfonate)

1-fluoro-2-(1-fluoropyridin-1-ium-2-yl)pyridin-1-ium;bis(trifluoromethanesulfonate) (PubChem CID 10814995) has the molecular formula C12H8F8N2O6S2 and a molecular weight of 492.32 g/mol. Its IUPAC name is 1-fluoro-2-(1-fluoropyridin-1-ium-2-yl)pyridin-1-ium;bis(trifluoromethanesulfonate).

Molecular Properties

Compound Name1-fluoro-2-(1-fluoropyridin-1-ium-2-yl)pyridin-1-ium;bis(trifluoromethanesulfonate)
PubChem CID10814995
Molecular FormulaC12H8F8N2O6S2
Molecular Weight492.32 g/mol
Exact Mass491.97
IUPAC Name1-fluoro-2-(1-fluoropyridin-1-ium-2-yl)pyridin-1-ium;bis(trifluoromethanesulfonate)
SMILESF[n+]1ccccc1-c1cccc[n+]1F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C10H8F2N2.2CHF3O3S/c11-13-7-3-1-5-9(13)10-6-2-4-8-14(10)12;2*2-1(3,4)8(5,6)7/h1-8H;2*(H,5,6,7)/q+2;;/p-2
InChIKeyUXBCIRUNXDVIBS-UHFFFAOYSA-L
XLogP1.50
TPSA122.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.32
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-fluoro-2-(1-fluoropyridin-1-ium-2-yl)pyridin-1-ium;bis(trifluoromethanesulfonate)?
The IUPAC name of 1-fluoro-2-(1-fluoropyridin-1-ium-2-yl)pyridin-1-ium;bis(trifluoromethanesulfonate) (CID 10814995) is 1-fluoro-2-(1-fluoropyridin-1-ium-2-yl)pyridin-1-ium;bis(trifluoromethanesulfonate).
What is the SMILES notation for 1-fluoro-2-(1-fluoropyridin-1-ium-2-yl)pyridin-1-ium;bis(trifluoromethanesulfonate)?
The canonical SMILES for 1-fluoro-2-(1-fluoropyridin-1-ium-2-yl)pyridin-1-ium;bis(trifluoromethanesulfonate) is F[n+]1ccccc1-c1cccc[n+]1F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 1-fluoro-2-(1-fluoropyridin-1-ium-2-yl)pyridin-1-ium;bis(trifluoromethanesulfonate)?
The InChIKey is UXBCIRUNXDVIBS-UHFFFAOYSA-L. The full InChI is InChI=1S/C10H8F2N2.2CHF3O3S/c11-13-7-3-1-5-9(13)10-6-2-4-8-14(10)12;2*2-1(3,4)8(5,6)7/h1-8H;2*(H,5,6,7)/q+2;;/p-2.
What are the key properties of 1-fluoro-2-(1-fluoropyridin-1-ium-2-yl)pyridin-1-ium;bis(trifluoromethanesulfonate)?
1-fluoro-2-(1-fluoropyridin-1-ium-2-yl)pyridin-1-ium;bis(trifluoromethanesulfonate) has a molecular weight of 492.32 g/mol, XLogP of 1.50, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-2-(1-fluoropyridin-1-ium-2-yl)pyridin-1-ium;bis(trifluoromethanesulfonate) is sourced from PubChem (CID 10814995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).