2-ethylpyridin-1-ium;trifluoromethanesulfonate

C8H10F3NO3S — CID 19757466

IUPAC2-ethylpyridin-1-ium;trifluoromethanesulfonate
SMILESCCc1cccc[nH+]1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C7H9N.CHF3O3S/c1-2-7-5-3-4-6-8-7;2-1(3,4)8(5,6)7/h3-6H,2H2,1H3;(H,5,6,7)
InChIKeyKCMIXDJYUKACAP-UHFFFAOYSA-N
MW257.23 g/mol
LogP1.11
Rot. Bonds1

About 2-ethylpyridin-1-ium;trifluoromethanesulfonate

2-ethylpyridin-1-ium;trifluoromethanesulfonate (PubChem CID 19757466) has the molecular formula C8H10F3NO3S and a molecular weight of 257.23 g/mol. Its IUPAC name is 2-ethylpyridin-1-ium;trifluoromethanesulfonate.

Molecular Properties

Compound Name2-ethylpyridin-1-ium;trifluoromethanesulfonate
PubChem CID19757466
Molecular FormulaC8H10F3NO3S
Molecular Weight257.23 g/mol
Exact Mass257.03
IUPAC Name2-ethylpyridin-1-ium;trifluoromethanesulfonate
SMILESCCc1cccc[nH+]1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C7H9N.CHF3O3S/c1-2-7-5-3-4-6-8-7;2-1(3,4)8(5,6)7/h3-6H,2H2,1H3;(H,5,6,7)
InChIKeyKCMIXDJYUKACAP-UHFFFAOYSA-N
XLogP1.11
TPSA71.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.23
LogP ≤ 51.11
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

diethyl(phenyl)azanium;trifluoromethanesulfonate
CID 158269719
diphenyl-(2,4,6-triethylphenyl)sulfanium;trifluoromethanesulfonate
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CID 18374251
benzenethiol;trifluoromethanesulfonate
CID 23284292
trifluoromethanesulfonate;tris(2-tert-butylphenyl)sulfanium
CID 21225895
diphenyl-(2,4,6-triethylphenyl)phosphanium;trifluoromethanesulfonate
CID 162256509
5-ethyl-2-phenylpyridine;iridium(3+);tris(trifluoromethanesulfonate)
CID 159639576
2-ethyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;trifluoromethanesulfonate
CID 87943215
iodobenzene;trifluoromethanesulfonate
CID 18458510
pyrazine-1,4-diium;bis(trifluoromethanesulfonate)
CID 139235356
thieno[2,3-b]pyridin-7-ium;trifluoromethanesulfonate
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(2-fluorophenyl)-diphenylsulfanium;trifluoromethanesulfonate
CID 87583026

Frequently Asked Questions

What is the IUPAC name of 2-ethylpyridin-1-ium;trifluoromethanesulfonate?
The IUPAC name of 2-ethylpyridin-1-ium;trifluoromethanesulfonate (CID 19757466) is 2-ethylpyridin-1-ium;trifluoromethanesulfonate.
What is the SMILES notation for 2-ethylpyridin-1-ium;trifluoromethanesulfonate?
The canonical SMILES for 2-ethylpyridin-1-ium;trifluoromethanesulfonate is CCc1cccc[nH+]1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 2-ethylpyridin-1-ium;trifluoromethanesulfonate?
The InChIKey is KCMIXDJYUKACAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N.CHF3O3S/c1-2-7-5-3-4-6-8-7;2-1(3,4)8(5,6)7/h3-6H,2H2,1H3;(H,5,6,7).
What are the key properties of 2-ethylpyridin-1-ium;trifluoromethanesulfonate?
2-ethylpyridin-1-ium;trifluoromethanesulfonate has a molecular weight of 257.23 g/mol, XLogP of 1.11, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylpyridin-1-ium;trifluoromethanesulfonate is sourced from PubChem (CID 19757466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).