1-butyl-2,3-dimethylimidazol-3-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

C13H17F9N2O3S — CID 90119915

IUPAC1-butyl-2,3-dimethylimidazol-3-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESCCCCn1cc[n+](C)c1C.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H17N2.C4HF9O3S/c1-4-5-6-11-8-7-10(3)9(11)2;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h7-8H,4-6H2,1-3H3;(H,14,15,16)/q+1;/p-1
InChIKeyFLDIIOIWZQSPCF-UHFFFAOYSA-M
MW452.34 g/mol
LogP3.38
Rot. Bonds6

About 1-butyl-2,3-dimethylimidazol-3-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

1-butyl-2,3-dimethylimidazol-3-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (PubChem CID 90119915) has the molecular formula C13H17F9N2O3S and a molecular weight of 452.34 g/mol. Its IUPAC name is 1-butyl-2,3-dimethylimidazol-3-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

Molecular Properties

Compound Name1-butyl-2,3-dimethylimidazol-3-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
PubChem CID90119915
Molecular FormulaC13H17F9N2O3S
Molecular Weight452.34 g/mol
Exact Mass452.08
IUPAC Name1-butyl-2,3-dimethylimidazol-3-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESCCCCn1cc[n+](C)c1C.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H17N2.C4HF9O3S/c1-4-5-6-11-8-7-10(3)9(11)2;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h7-8H,4-6H2,1-3H3;(H,14,15,16)/q+1;/p-1
InChIKeyFLDIIOIWZQSPCF-UHFFFAOYSA-M
XLogP3.38
TPSA66.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.34
LogP ≤ 53.38
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

1,2-Dimethyl-3-propylimidazolium bis(trifluoromethylsulfonyl)imide
CID 11750474
1-Hexyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide
CID 10411334
1-Butyl-2,3-dimethylimidazolium hexafluorophosphate
CID 11243457
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-butyl-2,3-dimethylimidazol-3-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The IUPAC name of 1-butyl-2,3-dimethylimidazol-3-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (CID 90119915) is 1-butyl-2,3-dimethylimidazol-3-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.
What is the SMILES notation for 1-butyl-2,3-dimethylimidazol-3-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The canonical SMILES for 1-butyl-2,3-dimethylimidazol-3-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is CCCCn1cc[n+](C)c1C.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1-butyl-2,3-dimethylimidazol-3-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The InChIKey is FLDIIOIWZQSPCF-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H17N2.C4HF9O3S/c1-4-5-6-11-8-7-10(3)9(11)2;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h7-8H,4-6H2,1-3H3;(H,14,15,16)/q+1;/p-1.
What are the key properties of 1-butyl-2,3-dimethylimidazol-3-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
1-butyl-2,3-dimethylimidazol-3-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate has a molecular weight of 452.34 g/mol, XLogP of 3.38, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2,3-dimethylimidazol-3-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is sourced from PubChem (CID 90119915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).