pyridin-1-ium-1-yl trifluoromethanesulfonate

C6H5F3NO3S+ — CID 13331982

IUPACpyridin-1-ium-1-yl trifluoromethanesulfonate
SMILESO=S(=O)(O[n+]1ccccc1)C(F)(F)F
InChIInChI=1S/C6H5F3NO3S/c7-6(8,9)14(11,12)13-10-4-2-1-3-5-10/h1-5H/q+1
InChIKeyPLYGDQJZPYGDFF-UHFFFAOYSA-N
MW228.17 g/mol
LogP0.25
Rot. Bonds2

About pyridin-1-ium-1-yl trifluoromethanesulfonate

pyridin-1-ium-1-yl trifluoromethanesulfonate (PubChem CID 13331982) has the molecular formula C6H5F3NO3S+ and a molecular weight of 228.17 g/mol. Its IUPAC name is pyridin-1-ium-1-yl trifluoromethanesulfonate.

Molecular Properties

Compound Namepyridin-1-ium-1-yl trifluoromethanesulfonate
PubChem CID13331982
Molecular FormulaC6H5F3NO3S+
Molecular Weight228.17 g/mol
Exact Mass227.99
IUPAC Namepyridin-1-ium-1-yl trifluoromethanesulfonate
SMILESO=S(=O)(O[n+]1ccccc1)C(F)(F)F
InChIInChI=1S/C6H5F3NO3S/c7-6(8,9)14(11,12)13-10-4-2-1-3-5-10/h1-5H/q+1
InChIKeyPLYGDQJZPYGDFF-UHFFFAOYSA-N
XLogP0.25
TPSA47.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.17
LogP ≤ 50.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of pyridin-1-ium-1-yl trifluoromethanesulfonate?
The IUPAC name of pyridin-1-ium-1-yl trifluoromethanesulfonate (CID 13331982) is pyridin-1-ium-1-yl trifluoromethanesulfonate.
What is the SMILES notation for pyridin-1-ium-1-yl trifluoromethanesulfonate?
The canonical SMILES for pyridin-1-ium-1-yl trifluoromethanesulfonate is O=S(=O)(O[n+]1ccccc1)C(F)(F)F.
What is the InChIKey of pyridin-1-ium-1-yl trifluoromethanesulfonate?
The InChIKey is PLYGDQJZPYGDFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5F3NO3S/c7-6(8,9)14(11,12)13-10-4-2-1-3-5-10/h1-5H/q+1.
What are the key properties of pyridin-1-ium-1-yl trifluoromethanesulfonate?
pyridin-1-ium-1-yl trifluoromethanesulfonate has a molecular weight of 228.17 g/mol, XLogP of 0.25, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-1-ium-1-yl trifluoromethanesulfonate is sourced from PubChem (CID 13331982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).