1-fluoro-4,6-bis(trifluoromethyl)pyridin-1-ium-2-sulfonate

C7H2F7NO3S — CID 2737291

IUPAC1-fluoro-4,6-bis(trifluoromethyl)pyridin-1-ium-2-sulfonate
SMILESO=S(=O)([O-])c1cc(C(F)(F)F)cc(C(F)(F)F)[n+]1F
InChIInChI=1S/C7H2F7NO3S/c8-6(9,10)3-1-4(7(11,12)13)15(14)5(2-3)19(16,17)18/h1-2H
InChIKeyLWZRPYZXABAHFJ-UHFFFAOYSA-N
MW313.15 g/mol
LogP1.65
Rot. Bonds1

About 1-fluoro-4,6-bis(trifluoromethyl)pyridin-1-ium-2-sulfonate

1-fluoro-4,6-bis(trifluoromethyl)pyridin-1-ium-2-sulfonate (PubChem CID 2737291) has the molecular formula C7H2F7NO3S and a molecular weight of 313.15 g/mol. Its IUPAC name is 1-fluoro-4,6-bis(trifluoromethyl)pyridin-1-ium-2-sulfonate.

Molecular Properties

Compound Name1-fluoro-4,6-bis(trifluoromethyl)pyridin-1-ium-2-sulfonate
PubChem CID2737291
Molecular FormulaC7H2F7NO3S
Molecular Weight313.15 g/mol
Exact Mass312.96
IUPAC Name1-fluoro-4,6-bis(trifluoromethyl)pyridin-1-ium-2-sulfonate
SMILESO=S(=O)([O-])c1cc(C(F)(F)F)cc(C(F)(F)F)[n+]1F
InChIInChI=1S/C7H2F7NO3S/c8-6(9,10)3-1-4(7(11,12)13)15(14)5(2-3)19(16,17)18/h1-2H
InChIKeyLWZRPYZXABAHFJ-UHFFFAOYSA-N
XLogP1.65
TPSA61.08 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.15
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-fluoro-4,6-bis(trifluoromethyl)pyridin-1-ium-2-sulfonate?
The IUPAC name of 1-fluoro-4,6-bis(trifluoromethyl)pyridin-1-ium-2-sulfonate (CID 2737291) is 1-fluoro-4,6-bis(trifluoromethyl)pyridin-1-ium-2-sulfonate.
What is the SMILES notation for 1-fluoro-4,6-bis(trifluoromethyl)pyridin-1-ium-2-sulfonate?
The canonical SMILES for 1-fluoro-4,6-bis(trifluoromethyl)pyridin-1-ium-2-sulfonate is O=S(=O)([O-])c1cc(C(F)(F)F)cc(C(F)(F)F)[n+]1F.
What is the InChIKey of 1-fluoro-4,6-bis(trifluoromethyl)pyridin-1-ium-2-sulfonate?
The InChIKey is LWZRPYZXABAHFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H2F7NO3S/c8-6(9,10)3-1-4(7(11,12)13)15(14)5(2-3)19(16,17)18/h1-2H.
What are the key properties of 1-fluoro-4,6-bis(trifluoromethyl)pyridin-1-ium-2-sulfonate?
1-fluoro-4,6-bis(trifluoromethyl)pyridin-1-ium-2-sulfonate has a molecular weight of 313.15 g/mol, XLogP of 1.65, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-4,6-bis(trifluoromethyl)pyridin-1-ium-2-sulfonate is sourced from PubChem (CID 2737291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).