1-ethyl-3-methylimidazol-3-ium;1,1,2,2-tetrafluoroethanesulfonate

C8H12F4N2O3S — CID 71310875

IUPAC1-ethyl-3-methylimidazol-3-ium;1,1,2,2-tetrafluoroethanesulfonate
SMILESCCn1cc[n+](C)c1.O=S(=O)([O-])C(F)(F)C(F)F
InChIInChI=1S/C6H11N2.C2H2F4O3S/c1-3-8-5-4-7(2)6-8;3-1(4)2(5,6)10(7,8)9/h4-6H,3H2,1-2H3;1H,(H,7,8,9)/q+1;/p-1
InChIKeyCTEAXVWYCINNCA-UHFFFAOYSA-M
MW292.25 g/mol
LogP0.72
Rot. Bonds3

About 1-ethyl-3-methylimidazol-3-ium;1,1,2,2-tetrafluoroethanesulfonate

1-ethyl-3-methylimidazol-3-ium;1,1,2,2-tetrafluoroethanesulfonate (PubChem CID 71310875) has the molecular formula C8H12F4N2O3S and a molecular weight of 292.25 g/mol. Its IUPAC name is 1-ethyl-3-methylimidazol-3-ium;1,1,2,2-tetrafluoroethanesulfonate.

Molecular Properties

Compound Name1-ethyl-3-methylimidazol-3-ium;1,1,2,2-tetrafluoroethanesulfonate
PubChem CID71310875
Molecular FormulaC8H12F4N2O3S
Molecular Weight292.25 g/mol
Exact Mass292.05
IUPAC Name1-ethyl-3-methylimidazol-3-ium;1,1,2,2-tetrafluoroethanesulfonate
SMILESCCn1cc[n+](C)c1.O=S(=O)([O-])C(F)(F)C(F)F
InChIInChI=1S/C6H11N2.C2H2F4O3S/c1-3-8-5-4-7(2)6-8;3-1(4)2(5,6)10(7,8)9/h4-6H,3H2,1-2H3;1H,(H,7,8,9)/q+1;/p-1
InChIKeyCTEAXVWYCINNCA-UHFFFAOYSA-M
XLogP0.72
TPSA66.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.25
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-methylimidazol-3-ium;1,1,2,2-tetrafluoroethanesulfonate?
The IUPAC name of 1-ethyl-3-methylimidazol-3-ium;1,1,2,2-tetrafluoroethanesulfonate (CID 71310875) is 1-ethyl-3-methylimidazol-3-ium;1,1,2,2-tetrafluoroethanesulfonate.
What is the SMILES notation for 1-ethyl-3-methylimidazol-3-ium;1,1,2,2-tetrafluoroethanesulfonate?
The canonical SMILES for 1-ethyl-3-methylimidazol-3-ium;1,1,2,2-tetrafluoroethanesulfonate is CCn1cc[n+](C)c1.O=S(=O)([O-])C(F)(F)C(F)F.
What is the InChIKey of 1-ethyl-3-methylimidazol-3-ium;1,1,2,2-tetrafluoroethanesulfonate?
The InChIKey is CTEAXVWYCINNCA-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H11N2.C2H2F4O3S/c1-3-8-5-4-7(2)6-8;3-1(4)2(5,6)10(7,8)9/h4-6H,3H2,1-2H3;1H,(H,7,8,9)/q+1;/p-1.
What are the key properties of 1-ethyl-3-methylimidazol-3-ium;1,1,2,2-tetrafluoroethanesulfonate?
1-ethyl-3-methylimidazol-3-ium;1,1,2,2-tetrafluoroethanesulfonate has a molecular weight of 292.25 g/mol, XLogP of 0.72, 3 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;1,1,2,2-tetrafluoroethanesulfonate is sourced from PubChem (CID 71310875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).