1-ethyl-3-methyl-1-(trifluoromethylsulfonyl)-2H-imidazol-1-ium

C7H12F3N2O2S+ — CID 166684750

IUPAC1-ethyl-3-methyl-1-(trifluoromethylsulfonyl)-2H-imidazol-1-ium
SMILESCC[N+]1(S(=O)(=O)C(F)(F)F)C=CN(C)C1
InChIInChI=1S/C7H12F3N2O2S/c1-3-12(5-4-11(2)6-12)15(13,14)7(8,9)10/h4-5H,3,6H2,1-2H3/q+1
InChIKeyIUGSRHSZRMLRHY-UHFFFAOYSA-N
MW245.25 g/mol
LogP1.05
Rot. Bonds2

About 1-ethyl-3-methyl-1-(trifluoromethylsulfonyl)-2H-imidazol-1-ium

1-ethyl-3-methyl-1-(trifluoromethylsulfonyl)-2H-imidazol-1-ium (PubChem CID 166684750) has the molecular formula C7H12F3N2O2S+ and a molecular weight of 245.25 g/mol. Its IUPAC name is 1-ethyl-3-methyl-1-(trifluoromethylsulfonyl)-2H-imidazol-1-ium.

Molecular Properties

Compound Name1-ethyl-3-methyl-1-(trifluoromethylsulfonyl)-2H-imidazol-1-ium
PubChem CID166684750
Molecular FormulaC7H12F3N2O2S+
Molecular Weight245.25 g/mol
Exact Mass245.06
IUPAC Name1-ethyl-3-methyl-1-(trifluoromethylsulfonyl)-2H-imidazol-1-ium
SMILESCC[N+]1(S(=O)(=O)C(F)(F)F)C=CN(C)C1
InChIInChI=1S/C7H12F3N2O2S/c1-3-12(5-4-11(2)6-12)15(13,14)7(8,9)10/h4-5H,3,6H2,1-2H3/q+1
InChIKeyIUGSRHSZRMLRHY-UHFFFAOYSA-N
XLogP1.05
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.25
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-methyl-1-(trifluoromethylsulfonyl)-2H-imidazol-1-ium?
The IUPAC name of 1-ethyl-3-methyl-1-(trifluoromethylsulfonyl)-2H-imidazol-1-ium (CID 166684750) is 1-ethyl-3-methyl-1-(trifluoromethylsulfonyl)-2H-imidazol-1-ium.
What is the SMILES notation for 1-ethyl-3-methyl-1-(trifluoromethylsulfonyl)-2H-imidazol-1-ium?
The canonical SMILES for 1-ethyl-3-methyl-1-(trifluoromethylsulfonyl)-2H-imidazol-1-ium is CC[N+]1(S(=O)(=O)C(F)(F)F)C=CN(C)C1.
What is the InChIKey of 1-ethyl-3-methyl-1-(trifluoromethylsulfonyl)-2H-imidazol-1-ium?
The InChIKey is IUGSRHSZRMLRHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12F3N2O2S/c1-3-12(5-4-11(2)6-12)15(13,14)7(8,9)10/h4-5H,3,6H2,1-2H3/q+1.
What are the key properties of 1-ethyl-3-methyl-1-(trifluoromethylsulfonyl)-2H-imidazol-1-ium?
1-ethyl-3-methyl-1-(trifluoromethylsulfonyl)-2H-imidazol-1-ium has a molecular weight of 245.25 g/mol, XLogP of 1.05, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-methyl-1-(trifluoromethylsulfonyl)-2H-imidazol-1-ium is sourced from PubChem (CID 166684750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).