1-ethyl-3-methylimidazol-3-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

C10H11F9N2O3S — CID 22678980

IUPAC1-ethyl-3-methylimidazol-3-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESCCn1cc[n+](C)c1.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C6H11N2.C4HF9O3S/c1-3-8-5-4-7(2)6-8;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h4-6H,3H2,1-2H3;(H,14,15,16)/q+1;/p-1
InChIKeyQIIBJPKLEORIRR-UHFFFAOYSA-M
MW410.26 g/mol
LogP2.29
Rot. Bonds4

About 1-ethyl-3-methylimidazol-3-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

1-ethyl-3-methylimidazol-3-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (PubChem CID 22678980) has the molecular formula C10H11F9N2O3S and a molecular weight of 410.26 g/mol. Its IUPAC name is 1-ethyl-3-methylimidazol-3-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

Molecular Properties

Compound Name1-ethyl-3-methylimidazol-3-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
PubChem CID22678980
Molecular FormulaC10H11F9N2O3S
Molecular Weight410.26 g/mol
Exact Mass410.03
IUPAC Name1-ethyl-3-methylimidazol-3-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESCCn1cc[n+](C)c1.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C6H11N2.C4HF9O3S/c1-3-8-5-4-7(2)6-8;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h4-6H,3H2,1-2H3;(H,14,15,16)/q+1;/p-1
InChIKeyQIIBJPKLEORIRR-UHFFFAOYSA-M
XLogP2.29
TPSA66.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.26
LogP ≤ 52.29
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-methylimidazolium methanesulfonate
CID 16211849
1,2-Dimethyl-3-propylimidazolium bis(trifluoromethylsulfonyl)imide
CID 11750474
1-Hexyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide
CID 10411334
1-Decyl-3-methylimidazolium bis(trifluoromethanesulfonyl)imide
CID 12040509
1-Methyl-3-n-octylimidazolium Bis(trifluoromethanesulfonyl)imide
CID 12184591
1-Methyl-3-n-octylimidazolium Trifluoromethanesulfonate
CID 16212746
1-Ethyl-3-methylimidazolium trifluoromethanesulfonate
CID 2758874
1-Butyl-2,3-dimethylimidazolium bis(trifluoromethylsulfonyl)imide
CID 11212667
1-Butyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide
CID 11258643
1-Ethyl-3-methylimidazolium bis(trifluoromethanesulfonyl)imide
CID 11731903
1-Heptyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide
CID 12184590
1-Decyl-3-methylimidazolium triflate
CID 22239085

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-methylimidazol-3-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The IUPAC name of 1-ethyl-3-methylimidazol-3-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (CID 22678980) is 1-ethyl-3-methylimidazol-3-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.
What is the SMILES notation for 1-ethyl-3-methylimidazol-3-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The canonical SMILES for 1-ethyl-3-methylimidazol-3-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is CCn1cc[n+](C)c1.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1-ethyl-3-methylimidazol-3-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The InChIKey is QIIBJPKLEORIRR-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H11N2.C4HF9O3S/c1-3-8-5-4-7(2)6-8;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h4-6H,3H2,1-2H3;(H,14,15,16)/q+1;/p-1.
What are the key properties of 1-ethyl-3-methylimidazol-3-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
1-ethyl-3-methylimidazol-3-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate has a molecular weight of 410.26 g/mol, XLogP of 2.29, 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;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is sourced from PubChem (CID 22678980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).