1-ethyl-3-methylimidazol-3-ium;1,1,2,2,3-pentafluorobutane-1-sulfonate

C10H15F5N2O3S — CID 142680828

IUPAC1-ethyl-3-methylimidazol-3-ium;1,1,2,2,3-pentafluorobutane-1-sulfonate
SMILESCC(F)C(F)(F)C(F)(F)S(=O)(=O)[O-].CCn1cc[n+](C)c1
InChIInChI=1S/C6H11N2.C4H5F5O3S/c1-3-8-5-4-7(2)6-8;1-2(5)3(6,7)4(8,9)13(10,11)12/h4-6H,3H2,1-2H3;2H,1H3,(H,10,11,12)/q+1;/p-1
InChIKeyASQVEBFXJJOQMG-UHFFFAOYSA-M
MW338.30 g/mol
LogP1.45
Rot. Bonds4

About 1-ethyl-3-methylimidazol-3-ium;1,1,2,2,3-pentafluorobutane-1-sulfonate

1-ethyl-3-methylimidazol-3-ium;1,1,2,2,3-pentafluorobutane-1-sulfonate (PubChem CID 142680828) has the molecular formula C10H15F5N2O3S and a molecular weight of 338.30 g/mol. Its IUPAC name is 1-ethyl-3-methylimidazol-3-ium;1,1,2,2,3-pentafluorobutane-1-sulfonate.

Molecular Properties

Compound Name1-ethyl-3-methylimidazol-3-ium;1,1,2,2,3-pentafluorobutane-1-sulfonate
PubChem CID142680828
Molecular FormulaC10H15F5N2O3S
Molecular Weight338.30 g/mol
Exact Mass338.07
IUPAC Name1-ethyl-3-methylimidazol-3-ium;1,1,2,2,3-pentafluorobutane-1-sulfonate
SMILESCC(F)C(F)(F)C(F)(F)S(=O)(=O)[O-].CCn1cc[n+](C)c1
InChIInChI=1S/C6H11N2.C4H5F5O3S/c1-3-8-5-4-7(2)6-8;1-2(5)3(6,7)4(8,9)13(10,11)12/h4-6H,3H2,1-2H3;2H,1H3,(H,10,11,12)/q+1;/p-1
InChIKeyASQVEBFXJJOQMG-UHFFFAOYSA-M
XLogP1.45
TPSA66.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.30
LogP ≤ 51.45
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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Related Compounds

1-ethyl-3-methylimidazol-3-ium;1,1,2,3,3,3-hexafluoropropane-1-sulfonate
CID 87285145
1-butyl-3-methylimidazol-3-ium;1,1,2,2,3,3-hexafluoropropane-1-sulfonate
CID 87284996
bis(1-ethyl-3-methylimidazol-3-ium);sulfate
CID 87371593
1-ethyl-3-methylimidazol-3-ium;bis(trifluoromethanesulfonamide)
CID 87337810
bis(1-ethyl-3-methylimidazol-3-ium);hydrogen sulfate
CID 140689425
1-ethyl-3-methylimidazol-3-ium;1,1,1,2,2-pentafluoro-2-(1,1,2,2,2-pentafluoroethylsulfonylsulfanylsulfonyl)ethane
CID 162621321
1-ethyl-3-methylimidazol-3-ium;hydrogen sulfate;sulfur monoxide
CID 160555580
bis(bis(trifluoromethylsulfonyl)azanide);bis(1-ethyl-3-methylimidazol-3-ium)
CID 139195180
potassium 1,1,2,2,3-pentafluorobutane-1-sulfonate
CID 122480963
1-ethyl-3-methylimidazol-3-ium;trihydroxy(methyl)phosphanium
CID 157370817
1-ethyl-3-methylimidazol-3-ium;trihydroiodide
CID 175038579
1-ethyl-3-methylimidazol-3-ium;sulfuric acid;sulfur monoxide
CID 160555581

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-methylimidazol-3-ium;1,1,2,2,3-pentafluorobutane-1-sulfonate?
The IUPAC name of 1-ethyl-3-methylimidazol-3-ium;1,1,2,2,3-pentafluorobutane-1-sulfonate (CID 142680828) is 1-ethyl-3-methylimidazol-3-ium;1,1,2,2,3-pentafluorobutane-1-sulfonate.
What is the SMILES notation for 1-ethyl-3-methylimidazol-3-ium;1,1,2,2,3-pentafluorobutane-1-sulfonate?
The canonical SMILES for 1-ethyl-3-methylimidazol-3-ium;1,1,2,2,3-pentafluorobutane-1-sulfonate is CC(F)C(F)(F)C(F)(F)S(=O)(=O)[O-].CCn1cc[n+](C)c1.
What is the InChIKey of 1-ethyl-3-methylimidazol-3-ium;1,1,2,2,3-pentafluorobutane-1-sulfonate?
The InChIKey is ASQVEBFXJJOQMG-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H11N2.C4H5F5O3S/c1-3-8-5-4-7(2)6-8;1-2(5)3(6,7)4(8,9)13(10,11)12/h4-6H,3H2,1-2H3;2H,1H3,(H,10,11,12)/q+1;/p-1.
What are the key properties of 1-ethyl-3-methylimidazol-3-ium;1,1,2,2,3-pentafluorobutane-1-sulfonate?
1-ethyl-3-methylimidazol-3-ium;1,1,2,2,3-pentafluorobutane-1-sulfonate has a molecular weight of 338.30 g/mol, XLogP of 1.45, 4 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;1,1,2,2,3-pentafluorobutane-1-sulfonate is sourced from PubChem (CID 142680828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).