1-butyl-3-methylimidazol-3-ium;1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethanesulfonate

C13H16F10N2O4S — CID 87848097

IUPAC1-butyl-3-methylimidazol-3-ium;1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethanesulfonate
SMILESCCCCn1cc[n+](C)c1.O=S(=O)([O-])C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H15N2.C5H2F10O4S/c1-3-4-5-10-7-6-9(2)8-10;6-1(2(7,8)20(16,17)18)19-5(14,15)3(9,10)4(11,12)13/h6-8H,3-5H2,1-2H3;1H,(H,16,17,18)/q+1;/p-1
InChIKeyMAURJFCNRSJLFN-UHFFFAOYSA-M
MW486.33 g/mol
LogP3.34
Rot. Bonds8

About 1-butyl-3-methylimidazol-3-ium;1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethanesulfonate

1-butyl-3-methylimidazol-3-ium;1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethanesulfonate (PubChem CID 87848097) has the molecular formula C13H16F10N2O4S and a molecular weight of 486.33 g/mol. Its IUPAC name is 1-butyl-3-methylimidazol-3-ium;1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethanesulfonate.

Molecular Properties

Compound Name1-butyl-3-methylimidazol-3-ium;1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethanesulfonate
PubChem CID87848097
Molecular FormulaC13H16F10N2O4S
Molecular Weight486.33 g/mol
Exact Mass486.07
IUPAC Name1-butyl-3-methylimidazol-3-ium;1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethanesulfonate
SMILESCCCCn1cc[n+](C)c1.O=S(=O)([O-])C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H15N2.C5H2F10O4S/c1-3-4-5-10-7-6-9(2)8-10;6-1(2(7,8)20(16,17)18)19-5(14,15)3(9,10)4(11,12)13/h6-8H,3-5H2,1-2H3;1H,(H,16,17,18)/q+1;/p-1
InChIKeyMAURJFCNRSJLFN-UHFFFAOYSA-M
XLogP3.34
TPSA75.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.33
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-Methyl-3-n-octylimidazolium Bis(trifluoromethanesulfonyl)imide
CID 12184591
1-Methyl-3-n-octylimidazolium Trifluoromethanesulfonate
CID 16212746
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
1-Butyl-3-methylimidazolium trifluoromethanesulfonate
CID 2734246
1-Hexyl-3-methylimidazolium Trifluoromethanesulfonate
CID 2734247
1-Butyl-2,3-dimethylimidazolium Trifluoromethanesulfonate
CID 2734250

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-methylimidazol-3-ium;1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethanesulfonate?
The IUPAC name of 1-butyl-3-methylimidazol-3-ium;1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethanesulfonate (CID 87848097) is 1-butyl-3-methylimidazol-3-ium;1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethanesulfonate.
What is the SMILES notation for 1-butyl-3-methylimidazol-3-ium;1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethanesulfonate?
The canonical SMILES for 1-butyl-3-methylimidazol-3-ium;1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethanesulfonate is CCCCn1cc[n+](C)c1.O=S(=O)([O-])C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1-butyl-3-methylimidazol-3-ium;1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethanesulfonate?
The InChIKey is MAURJFCNRSJLFN-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H15N2.C5H2F10O4S/c1-3-4-5-10-7-6-9(2)8-10;6-1(2(7,8)20(16,17)18)19-5(14,15)3(9,10)4(11,12)13/h6-8H,3-5H2,1-2H3;1H,(H,16,17,18)/q+1;/p-1.
What are the key properties of 1-butyl-3-methylimidazol-3-ium;1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethanesulfonate?
1-butyl-3-methylimidazol-3-ium;1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethanesulfonate has a molecular weight of 486.33 g/mol, XLogP of 3.34, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-methylimidazol-3-ium;1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethanesulfonate is sourced from PubChem (CID 87848097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).