pyridin-1-ium;trifluoromethanesulfonate

C6H6F3NO3S — CID 2734866

IUPACpyridin-1-ium;trifluoromethanesulfonate
SMILESO=S(=O)([O-])C(F)(F)F.c1cc[nH+]cc1
InChIInChI=1S/C5H5N.CHF3O3S/c1-2-4-6-5-3-1;2-1(3,4)8(5,6)7/h1-5H;(H,5,6,7)
InChIKeyYWVYZMVYXAVAKS-UHFFFAOYSA-N
MW229.18 g/mol
LogP0.55
Rot. Bonds

About pyridin-1-ium;trifluoromethanesulfonate

pyridin-1-ium;trifluoromethanesulfonate (PubChem CID 2734866) has the molecular formula C6H6F3NO3S and a molecular weight of 229.18 g/mol. Its IUPAC name is pyridin-1-ium;trifluoromethanesulfonate.

Molecular Properties

Compound Namepyridin-1-ium;trifluoromethanesulfonate
PubChem CID2734866
Molecular FormulaC6H6F3NO3S
Molecular Weight229.18 g/mol
Exact Mass229.00
IUPAC Namepyridin-1-ium;trifluoromethanesulfonate
SMILESO=S(=O)([O-])C(F)(F)F.c1cc[nH+]cc1
InChIInChI=1S/C5H5N.CHF3O3S/c1-2-4-6-5-3-1;2-1(3,4)8(5,6)7/h1-5H;(H,5,6,7)
InChIKeyYWVYZMVYXAVAKS-UHFFFAOYSA-N
XLogP0.55
TPSA71.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.18
LogP ≤ 50.55
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'}

Analyze pyridin-1-ium;trifluoromethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-Butylpyridinium triflate
CID 2734248
Pyridinium, 1-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl)-, trifluoromethanesulfonate
CID 212833
1-Ethylpyridinium trifluoromethanesulfonate
CID 13638937
Sulfur trioxide-pyridine
CID 168533
1-Hexylpyridinium trifluoromethanesulfonate
CID 2734249
1,1,1-Trifluoro-N-[(pyridin-2-yl)methyl]methanesulfonamide
CID 20807188
Einecs 211-027-4
CID 69401
Pyridium hexafluorophosphate
CID 140153
Pyridinium, 1-fluoro-, 1,1,1-trifluoromethanesulfonate (1:1)
CID 2724576
Borate(1-), tetrafluoro-, hydrogen, compd. with pyridine (1:1:1)
CID 11019233
1-Butylpyridinium perfluoro-1-butanesulfonate
CID 22678964
1-Ethylpyridinium bis(trifluoromethylsulfonyl)imde
CID 11440619

Frequently Asked Questions

What is the IUPAC name of pyridin-1-ium;trifluoromethanesulfonate?
The IUPAC name of pyridin-1-ium;trifluoromethanesulfonate (CID 2734866) is pyridin-1-ium;trifluoromethanesulfonate.
What is the SMILES notation for pyridin-1-ium;trifluoromethanesulfonate?
The canonical SMILES for pyridin-1-ium;trifluoromethanesulfonate is O=S(=O)([O-])C(F)(F)F.c1cc[nH+]cc1.
What is the InChIKey of pyridin-1-ium;trifluoromethanesulfonate?
The InChIKey is YWVYZMVYXAVAKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5N.CHF3O3S/c1-2-4-6-5-3-1;2-1(3,4)8(5,6)7/h1-5H;(H,5,6,7).
What are the key properties of pyridin-1-ium;trifluoromethanesulfonate?
pyridin-1-ium;trifluoromethanesulfonate has a molecular weight of 229.18 g/mol, XLogP of 0.55, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-1-ium;trifluoromethanesulfonate is sourced from PubChem (CID 2734866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).