2-methylpyridin-1-ium;trifluoromethanesulfonate

C7H8F3NO3S — CID 121332801

IUPAC2-methylpyridin-1-ium;trifluoromethanesulfonate
SMILESCc1cccc[nH+]1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C6H7N.CHF3O3S/c1-6-4-2-3-5-7-6;2-1(3,4)8(5,6)7/h2-5H,1H3;(H,5,6,7)
InChIKeyBELJHQQHVTYWRG-UHFFFAOYSA-N
MW243.21 g/mol
LogP0.86
Rot. Bonds

About 2-methylpyridin-1-ium;trifluoromethanesulfonate

2-methylpyridin-1-ium;trifluoromethanesulfonate (PubChem CID 121332801) has the molecular formula C7H8F3NO3S and a molecular weight of 243.21 g/mol. Its IUPAC name is 2-methylpyridin-1-ium;trifluoromethanesulfonate.

Molecular Properties

Compound Name2-methylpyridin-1-ium;trifluoromethanesulfonate
PubChem CID121332801
Molecular FormulaC7H8F3NO3S
Molecular Weight243.21 g/mol
Exact Mass243.02
IUPAC Name2-methylpyridin-1-ium;trifluoromethanesulfonate
SMILESCc1cccc[nH+]1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C6H7N.CHF3O3S/c1-6-4-2-3-5-7-6;2-1(3,4)8(5,6)7/h2-5H,1H3;(H,5,6,7)
InChIKeyBELJHQQHVTYWRG-UHFFFAOYSA-N
XLogP0.86
TPSA71.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.21
LogP ≤ 50.86
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

Betahistine Mesilate
CID 198334
Betahistine monomesilate
CID 6420033
1-Butylpyridinium triflate
CID 2734248
2-(Difluoromethyl)pyridine
CID 639501
1-Ethylpyridinium trifluoromethanesulfonate
CID 13638937
1-Hexylpyridinium trifluoromethanesulfonate
CID 2734249
1,1,1-Trifluoro-N-[(pyridin-2-yl)methyl]methanesulfonamide
CID 20807188
Trifluoromethylpyridine
CID 136199
Pyridinium, 1-fluoro-, 1,1,1-trifluoromethanesulfonate (1:1)
CID 2724576
Pyridinium Trifluoromethanesulfonate
CID 2734866
2-(trifluoromethyl)-1H-pyrrole
CID 10931475
2-Methyl-1-(3-sulphonatopropyl)pyridinium
CID 91841

Frequently Asked Questions

What is the IUPAC name of 2-methylpyridin-1-ium;trifluoromethanesulfonate?
The IUPAC name of 2-methylpyridin-1-ium;trifluoromethanesulfonate (CID 121332801) is 2-methylpyridin-1-ium;trifluoromethanesulfonate.
What is the SMILES notation for 2-methylpyridin-1-ium;trifluoromethanesulfonate?
The canonical SMILES for 2-methylpyridin-1-ium;trifluoromethanesulfonate is Cc1cccc[nH+]1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 2-methylpyridin-1-ium;trifluoromethanesulfonate?
The InChIKey is BELJHQQHVTYWRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7N.CHF3O3S/c1-6-4-2-3-5-7-6;2-1(3,4)8(5,6)7/h2-5H,1H3;(H,5,6,7).
What are the key properties of 2-methylpyridin-1-ium;trifluoromethanesulfonate?
2-methylpyridin-1-ium;trifluoromethanesulfonate has a molecular weight of 243.21 g/mol, XLogP of 0.86, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpyridin-1-ium;trifluoromethanesulfonate is sourced from PubChem (CID 121332801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).