1-ethyl-3-methylimidazol-3-ium;trifluoromethanesulfonate

C7H11F3N2O3S — CID 2758874

IUPAC1-ethyl-3-methylimidazol-3-ium;trifluoromethanesulfonate
SMILESCCn1cc[n+](C)c1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C6H11N2.CHF3O3S/c1-3-8-5-4-7(2)6-8;2-1(3,4)8(5,6)7/h4-6H,3H2,1-2H3;(H,5,6,7)/q+1;/p-1
InChIKeyZPTRYWVRCNOTAS-UHFFFAOYSA-M
MW260.24 g/mol
LogP0.38
Rot. Bonds1

About 1-ethyl-3-methylimidazol-3-ium;trifluoromethanesulfonate

1-ethyl-3-methylimidazol-3-ium;trifluoromethanesulfonate (PubChem CID 2758874) has the molecular formula C7H11F3N2O3S and a molecular weight of 260.24 g/mol. Its IUPAC name is 1-ethyl-3-methylimidazol-3-ium;trifluoromethanesulfonate.

Molecular Properties

Compound Name1-ethyl-3-methylimidazol-3-ium;trifluoromethanesulfonate
PubChem CID2758874
Molecular FormulaC7H11F3N2O3S
Molecular Weight260.24 g/mol
Exact Mass260.04
IUPAC Name1-ethyl-3-methylimidazol-3-ium;trifluoromethanesulfonate
SMILESCCn1cc[n+](C)c1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C6H11N2.CHF3O3S/c1-3-8-5-4-7(2)6-8;2-1(3,4)8(5,6)7/h4-6H,3H2,1-2H3;(H,5,6,7)/q+1;/p-1
InChIKeyZPTRYWVRCNOTAS-UHFFFAOYSA-M
XLogP0.38
TPSA66.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.24
LogP ≤ 50.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-methylimidazol-3-ium;trifluoromethanesulfonate?
The IUPAC name of 1-ethyl-3-methylimidazol-3-ium;trifluoromethanesulfonate (CID 2758874) is 1-ethyl-3-methylimidazol-3-ium;trifluoromethanesulfonate.
What is the SMILES notation for 1-ethyl-3-methylimidazol-3-ium;trifluoromethanesulfonate?
The canonical SMILES for 1-ethyl-3-methylimidazol-3-ium;trifluoromethanesulfonate is CCn1cc[n+](C)c1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 1-ethyl-3-methylimidazol-3-ium;trifluoromethanesulfonate?
The InChIKey is ZPTRYWVRCNOTAS-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H11N2.CHF3O3S/c1-3-8-5-4-7(2)6-8;2-1(3,4)8(5,6)7/h4-6H,3H2,1-2H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of 1-ethyl-3-methylimidazol-3-ium;trifluoromethanesulfonate?
1-ethyl-3-methylimidazol-3-ium;trifluoromethanesulfonate has a molecular weight of 260.24 g/mol, XLogP of 0.38, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-methylimidazol-3-ium;trifluoromethanesulfonate is sourced from PubChem (CID 2758874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).