1-fluoropyridin-1-ium;trifluoromethanesulfonate

C6H5F4NO3S — CID 2724576

IUPAC1-fluoropyridin-1-ium;trifluoromethanesulfonate
SMILESF[n+]1ccccc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C5H5FN.CHF3O3S/c6-7-4-2-1-3-5-7;2-1(3,4)8(5,6)7/h1-5H;(H,5,6,7)/q+1;/p-1
InChIKeyJFZMMCYRTJBQQI-UHFFFAOYSA-M
MW247.17 g/mol
LogP0.76
Rot. Bonds

About 1-fluoropyridin-1-ium;trifluoromethanesulfonate

1-fluoropyridin-1-ium;trifluoromethanesulfonate (PubChem CID 2724576) has the molecular formula C6H5F4NO3S and a molecular weight of 247.17 g/mol. Its IUPAC name is 1-fluoropyridin-1-ium;trifluoromethanesulfonate.

Molecular Properties

Compound Name1-fluoropyridin-1-ium;trifluoromethanesulfonate
PubChem CID2724576
Molecular FormulaC6H5F4NO3S
Molecular Weight247.17 g/mol
Exact Mass246.99
IUPAC Name1-fluoropyridin-1-ium;trifluoromethanesulfonate
SMILESF[n+]1ccccc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C5H5FN.CHF3O3S/c6-7-4-2-1-3-5-7;2-1(3,4)8(5,6)7/h1-5H;(H,5,6,7)/q+1;/p-1
InChIKeyJFZMMCYRTJBQQI-UHFFFAOYSA-M
XLogP0.76
TPSA61.08 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.17
LogP ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 1049
CID 1049
CID 69468
CID 69468
CID 558519
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CID 13910921
CID 13910921
CID 84929
CID 84929
CID 10176127
CID 10176127
CID 94849
CID 94849
CID 2734248
CID 2734248
CID 9746
CID 9746
CID 2783397
CID 2783397
CID 2734378
CID 2734378
CID 23079882
CID 23079882

Frequently Asked Questions

What is the IUPAC name of 1-fluoropyridin-1-ium;trifluoromethanesulfonate?
The IUPAC name of 1-fluoropyridin-1-ium;trifluoromethanesulfonate (CID 2724576) is 1-fluoropyridin-1-ium;trifluoromethanesulfonate.
What is the SMILES notation for 1-fluoropyridin-1-ium;trifluoromethanesulfonate?
The canonical SMILES for 1-fluoropyridin-1-ium;trifluoromethanesulfonate is F[n+]1ccccc1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 1-fluoropyridin-1-ium;trifluoromethanesulfonate?
The InChIKey is JFZMMCYRTJBQQI-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H5FN.CHF3O3S/c6-7-4-2-1-3-5-7;2-1(3,4)8(5,6)7/h1-5H;(H,5,6,7)/q+1;/p-1.
What are the key properties of 1-fluoropyridin-1-ium;trifluoromethanesulfonate?
1-fluoropyridin-1-ium;trifluoromethanesulfonate has a molecular weight of 247.17 g/mol, XLogP of 0.76, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoropyridin-1-ium;trifluoromethanesulfonate is sourced from PubChem (CID 2724576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).