[1-(2-methoxyethyl)-3-methylimidazol-3-ium-2-yl] trifluoromethanesulfonate

C8H12F3N2O4S+ — CID 90811612

IUPAC[1-(2-methoxyethyl)-3-methylimidazol-3-ium-2-yl] trifluoromethanesulfonate
SMILESCOCCn1cc[n+](C)c1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C8H12F3N2O4S/c1-12-3-4-13(5-6-16-2)7(12)17-18(14,15)8(9,10)11/h3-4H,5-6H2,1-2H3/q+1
InChIKeyTUEIAQFZBRIEHD-UHFFFAOYSA-N
MW289.26 g/mol
LogP0.19
Rot. Bonds5

About [1-(2-methoxyethyl)-3-methylimidazol-3-ium-2-yl] trifluoromethanesulfonate

[1-(2-methoxyethyl)-3-methylimidazol-3-ium-2-yl] trifluoromethanesulfonate (PubChem CID 90811612) has the molecular formula C8H12F3N2O4S+ and a molecular weight of 289.26 g/mol. Its IUPAC name is [1-(2-methoxyethyl)-3-methylimidazol-3-ium-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[1-(2-methoxyethyl)-3-methylimidazol-3-ium-2-yl] trifluoromethanesulfonate
PubChem CID90811612
Molecular FormulaC8H12F3N2O4S+
Molecular Weight289.26 g/mol
Exact Mass289.05
IUPAC Name[1-(2-methoxyethyl)-3-methylimidazol-3-ium-2-yl] trifluoromethanesulfonate
SMILESCOCCn1cc[n+](C)c1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C8H12F3N2O4S/c1-12-3-4-13(5-6-16-2)7(12)17-18(14,15)8(9,10)11/h3-4H,5-6H2,1-2H3/q+1
InChIKeyTUEIAQFZBRIEHD-UHFFFAOYSA-N
XLogP0.19
TPSA61.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.26
LogP ≤ 50.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-(2-methoxyethyl)-3-methylimidazol-3-ium-2-yl] trifluoromethanesulfonate?
The IUPAC name of [1-(2-methoxyethyl)-3-methylimidazol-3-ium-2-yl] trifluoromethanesulfonate (CID 90811612) is [1-(2-methoxyethyl)-3-methylimidazol-3-ium-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [1-(2-methoxyethyl)-3-methylimidazol-3-ium-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [1-(2-methoxyethyl)-3-methylimidazol-3-ium-2-yl] trifluoromethanesulfonate is COCCn1cc[n+](C)c1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of [1-(2-methoxyethyl)-3-methylimidazol-3-ium-2-yl] trifluoromethanesulfonate?
The InChIKey is TUEIAQFZBRIEHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3N2O4S/c1-12-3-4-13(5-6-16-2)7(12)17-18(14,15)8(9,10)11/h3-4H,5-6H2,1-2H3/q+1.
What are the key properties of [1-(2-methoxyethyl)-3-methylimidazol-3-ium-2-yl] trifluoromethanesulfonate?
[1-(2-methoxyethyl)-3-methylimidazol-3-ium-2-yl] trifluoromethanesulfonate has a molecular weight of 289.26 g/mol, XLogP of 0.19, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-methoxyethyl)-3-methylimidazol-3-ium-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 90811612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).