2-ethyl-3-methyl-1H-imidazol-3-ium;trifluoromethanesulfonate

C7H11F3N2O3S — CID 22242408

IUPAC2-ethyl-3-methyl-1H-imidazol-3-ium;trifluoromethanesulfonate
SMILESCCc1[nH]cc[n+]1C.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C6H10N2.CHF3O3S/c1-3-6-7-4-5-8(6)2;2-1(3,4)8(5,6)7/h4-5H,3H2,1-2H3;(H,5,6,7)
InChIKeyZLMDEDTUVUQBMM-UHFFFAOYSA-N
MW260.24 g/mol
LogP0.45
Rot. Bonds1

About 2-ethyl-3-methyl-1H-imidazol-3-ium;trifluoromethanesulfonate

2-ethyl-3-methyl-1H-imidazol-3-ium;trifluoromethanesulfonate (PubChem CID 22242408) has the molecular formula C7H11F3N2O3S and a molecular weight of 260.24 g/mol. Its IUPAC name is 2-ethyl-3-methyl-1H-imidazol-3-ium;trifluoromethanesulfonate.

Molecular Properties

Compound Name2-ethyl-3-methyl-1H-imidazol-3-ium;trifluoromethanesulfonate
PubChem CID22242408
Molecular FormulaC7H11F3N2O3S
Molecular Weight260.24 g/mol
Exact Mass260.04
IUPAC Name2-ethyl-3-methyl-1H-imidazol-3-ium;trifluoromethanesulfonate
SMILESCCc1[nH]cc[n+]1C.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C6H10N2.CHF3O3S/c1-3-6-7-4-5-8(6)2;2-1(3,4)8(5,6)7/h4-5H,3H2,1-2H3;(H,5,6,7)
InChIKeyZLMDEDTUVUQBMM-UHFFFAOYSA-N
XLogP0.45
TPSA76.87 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.24
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2-ethyl-3-methyl-1H-imidazol-3-ium;trifluoromethanesulfonate?
The IUPAC name of 2-ethyl-3-methyl-1H-imidazol-3-ium;trifluoromethanesulfonate (CID 22242408) is 2-ethyl-3-methyl-1H-imidazol-3-ium;trifluoromethanesulfonate.
What is the SMILES notation for 2-ethyl-3-methyl-1H-imidazol-3-ium;trifluoromethanesulfonate?
The canonical SMILES for 2-ethyl-3-methyl-1H-imidazol-3-ium;trifluoromethanesulfonate is CCc1[nH]cc[n+]1C.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 2-ethyl-3-methyl-1H-imidazol-3-ium;trifluoromethanesulfonate?
The InChIKey is ZLMDEDTUVUQBMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N2.CHF3O3S/c1-3-6-7-4-5-8(6)2;2-1(3,4)8(5,6)7/h4-5H,3H2,1-2H3;(H,5,6,7).
What are the key properties of 2-ethyl-3-methyl-1H-imidazol-3-ium;trifluoromethanesulfonate?
2-ethyl-3-methyl-1H-imidazol-3-ium;trifluoromethanesulfonate has a molecular weight of 260.24 g/mol, XLogP of 0.45, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3-methyl-1H-imidazol-3-ium;trifluoromethanesulfonate is sourced from PubChem (CID 22242408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).