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

C10H16F4N2O3S — CID 87095945

IUPAC1-butyl-3-methylimidazol-3-ium;1,1,2,2-tetrafluoroethanesulfonate
SMILESCCCCn1cc[n+](C)c1.O=S(=O)([O-])C(F)(F)C(F)F
InChIInChI=1S/C8H15N2.C2H2F4O3S/c1-3-4-5-10-7-6-9(2)8-10;3-1(4)2(5,6)10(7,8)9/h6-8H,3-5H2,1-2H3;1H,(H,7,8,9)/q+1;/p-1
InChIKeyKUWPEQAOGNPMOP-UHFFFAOYSA-M
MW320.31 g/mol
LogP1.50
Rot. Bonds5

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

1-butyl-3-methylimidazol-3-ium;1,1,2,2-tetrafluoroethanesulfonate (PubChem CID 87095945) has the molecular formula C10H16F4N2O3S and a molecular weight of 320.31 g/mol. Its IUPAC name is 1-butyl-3-methylimidazol-3-ium;1,1,2,2-tetrafluoroethanesulfonate.

Molecular Properties

Compound Name1-butyl-3-methylimidazol-3-ium;1,1,2,2-tetrafluoroethanesulfonate
PubChem CID87095945
Molecular FormulaC10H16F4N2O3S
Molecular Weight320.31 g/mol
Exact Mass320.08
IUPAC Name1-butyl-3-methylimidazol-3-ium;1,1,2,2-tetrafluoroethanesulfonate
SMILESCCCCn1cc[n+](C)c1.O=S(=O)([O-])C(F)(F)C(F)F
InChIInChI=1S/C8H15N2.C2H2F4O3S/c1-3-4-5-10-7-6-9(2)8-10;3-1(4)2(5,6)10(7,8)9/h6-8H,3-5H2,1-2H3;1H,(H,7,8,9)/q+1;/p-1
InChIKeyKUWPEQAOGNPMOP-UHFFFAOYSA-M
XLogP1.50
TPSA66.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.31
LogP ≤ 51.50
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-butyl-3-methylimidazol-3-ium;1,1,2,2-tetrafluoroethanesulfonate?
The IUPAC name of 1-butyl-3-methylimidazol-3-ium;1,1,2,2-tetrafluoroethanesulfonate (CID 87095945) is 1-butyl-3-methylimidazol-3-ium;1,1,2,2-tetrafluoroethanesulfonate.
What is the SMILES notation for 1-butyl-3-methylimidazol-3-ium;1,1,2,2-tetrafluoroethanesulfonate?
The canonical SMILES for 1-butyl-3-methylimidazol-3-ium;1,1,2,2-tetrafluoroethanesulfonate is CCCCn1cc[n+](C)c1.O=S(=O)([O-])C(F)(F)C(F)F.
What is the InChIKey of 1-butyl-3-methylimidazol-3-ium;1,1,2,2-tetrafluoroethanesulfonate?
The InChIKey is KUWPEQAOGNPMOP-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H15N2.C2H2F4O3S/c1-3-4-5-10-7-6-9(2)8-10;3-1(4)2(5,6)10(7,8)9/h6-8H,3-5H2,1-2H3;1H,(H,7,8,9)/q+1;/p-1.
What are the key properties of 1-butyl-3-methylimidazol-3-ium;1,1,2,2-tetrafluoroethanesulfonate?
1-butyl-3-methylimidazol-3-ium;1,1,2,2-tetrafluoroethanesulfonate has a molecular weight of 320.31 g/mol, XLogP of 1.50, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-methylimidazol-3-ium;1,1,2,2-tetrafluoroethanesulfonate is sourced from PubChem (CID 87095945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).