1-ethyl-3-methyl-2,4-bis(trifluoromethylsulfonyl)imidazol-1-ium

C8H9F6N2O4S2+ — CID 87964576

IUPAC1-ethyl-3-methyl-2,4-bis(trifluoromethylsulfonyl)imidazol-1-ium
SMILESCC[n+]1cc(S(=O)(=O)C(F)(F)F)n(C)c1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C8H9F6N2O4S2/c1-3-16-4-5(21(17,18)7(9,10)11)15(2)6(16)22(19,20)8(12,13)14/h4H,3H2,1-2H3/q+1
InChIKeyQCGWWVVQPLFGCP-UHFFFAOYSA-N
MW375.29 g/mol
LogP0.92
Rot. Bonds3

About 1-ethyl-3-methyl-2,4-bis(trifluoromethylsulfonyl)imidazol-1-ium

1-ethyl-3-methyl-2,4-bis(trifluoromethylsulfonyl)imidazol-1-ium (PubChem CID 87964576) has the molecular formula C8H9F6N2O4S2+ and a molecular weight of 375.29 g/mol. Its IUPAC name is 1-ethyl-3-methyl-2,4-bis(trifluoromethylsulfonyl)imidazol-1-ium.

Molecular Properties

Compound Name1-ethyl-3-methyl-2,4-bis(trifluoromethylsulfonyl)imidazol-1-ium
PubChem CID87964576
Molecular FormulaC8H9F6N2O4S2+
Molecular Weight375.29 g/mol
Exact Mass374.99
IUPAC Name1-ethyl-3-methyl-2,4-bis(trifluoromethylsulfonyl)imidazol-1-ium
SMILESCC[n+]1cc(S(=O)(=O)C(F)(F)F)n(C)c1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C8H9F6N2O4S2/c1-3-16-4-5(21(17,18)7(9,10)11)15(2)6(16)22(19,20)8(12,13)14/h4H,3H2,1-2H3/q+1
InChIKeyQCGWWVVQPLFGCP-UHFFFAOYSA-N
XLogP0.92
TPSA77.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.29
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-methyl-2,4-bis(trifluoromethylsulfonyl)imidazol-1-ium?
The IUPAC name of 1-ethyl-3-methyl-2,4-bis(trifluoromethylsulfonyl)imidazol-1-ium (CID 87964576) is 1-ethyl-3-methyl-2,4-bis(trifluoromethylsulfonyl)imidazol-1-ium.
What is the SMILES notation for 1-ethyl-3-methyl-2,4-bis(trifluoromethylsulfonyl)imidazol-1-ium?
The canonical SMILES for 1-ethyl-3-methyl-2,4-bis(trifluoromethylsulfonyl)imidazol-1-ium is CC[n+]1cc(S(=O)(=O)C(F)(F)F)n(C)c1S(=O)(=O)C(F)(F)F.
What is the InChIKey of 1-ethyl-3-methyl-2,4-bis(trifluoromethylsulfonyl)imidazol-1-ium?
The InChIKey is QCGWWVVQPLFGCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F6N2O4S2/c1-3-16-4-5(21(17,18)7(9,10)11)15(2)6(16)22(19,20)8(12,13)14/h4H,3H2,1-2H3/q+1.
What are the key properties of 1-ethyl-3-methyl-2,4-bis(trifluoromethylsulfonyl)imidazol-1-ium?
1-ethyl-3-methyl-2,4-bis(trifluoromethylsulfonyl)imidazol-1-ium has a molecular weight of 375.29 g/mol, XLogP of 0.92, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-methyl-2,4-bis(trifluoromethylsulfonyl)imidazol-1-ium is sourced from PubChem (CID 87964576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).