3-butyl-2-methyl-1H-imidazol-3-ium;1,1,2,2-tetrafluoroethanesulfonate

C10H16F4N2O3S — CID 87285141

IUPAC3-butyl-2-methyl-1H-imidazol-3-ium;1,1,2,2-tetrafluoroethanesulfonate
SMILESCCCC[n+]1cc[nH]c1C.O=S(=O)([O-])C(F)(F)C(F)F
InChIInChI=1S/C8H14N2.C2H2F4O3S/c1-3-4-6-10-7-5-9-8(10)2;3-1(4)2(5,6)10(7,8)9/h5,7H,3-4,6H2,1-2H3;1H,(H,7,8,9)
InChIKeyNXEVRPVZRBQJKJ-UHFFFAOYSA-N
MW320.31 g/mol
LogP1.80
Rot. Bonds5

About 3-butyl-2-methyl-1H-imidazol-3-ium;1,1,2,2-tetrafluoroethanesulfonate

3-butyl-2-methyl-1H-imidazol-3-ium;1,1,2,2-tetrafluoroethanesulfonate (PubChem CID 87285141) has the molecular formula C10H16F4N2O3S and a molecular weight of 320.31 g/mol. Its IUPAC name is 3-butyl-2-methyl-1H-imidazol-3-ium;1,1,2,2-tetrafluoroethanesulfonate.

Molecular Properties

Compound Name3-butyl-2-methyl-1H-imidazol-3-ium;1,1,2,2-tetrafluoroethanesulfonate
PubChem CID87285141
Molecular FormulaC10H16F4N2O3S
Molecular Weight320.31 g/mol
Exact Mass320.08
IUPAC Name3-butyl-2-methyl-1H-imidazol-3-ium;1,1,2,2-tetrafluoroethanesulfonate
SMILESCCCC[n+]1cc[nH]c1C.O=S(=O)([O-])C(F)(F)C(F)F
InChIInChI=1S/C8H14N2.C2H2F4O3S/c1-3-4-6-10-7-5-9-8(10)2;3-1(4)2(5,6)10(7,8)9/h5,7H,3-4,6H2,1-2H3;1H,(H,7,8,9)
InChIKeyNXEVRPVZRBQJKJ-UHFFFAOYSA-N
XLogP1.80
TPSA76.87 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.31
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-Butyl-2,3-dimethylimidazolium bis(trifluoromethylsulfonyl)imide
CID 11212667
1-Butyl-3-methylimidazolium trifluoromethanesulfonate
CID 2734246
1-Butyl-2,3-dimethylimidazolium Trifluoromethanesulfonate
CID 2734250
1-Ethyl-3-methylimidazolium 1,1,2,2-tetrafluoroethanesulfonate
CID 71310875
1-Methylimidazole Bis(trifluoromethanesulfonyl)imide
CID 11660551
1-Butyl-3-methylimidazolium 1,1,2,2-tetrafluoroethanesulfonate
CID 87095945
Imidazolium Trifluoromethanesulfonate
CID 15376521
1-Butyl-3-ethylimidazolium trifluoromethane sulfonate
CID 87169316
1,1,1-trifluoro-N-[1-[2-[(E)-hydroxyiminomethyl]-3-methylimidazol-3-ium-1-yl]butan-2-yl]methanesulfonamide chloride
CID 136001933
1,1,1-trifluoro-N-[5-[2-[(E)-hydroxyiminomethyl]-3-methylimidazol-3-ium-1-yl]pentyl]methanesulfonamide chloride
CID 136001992
Trifluoromethanesulfonic acid--1-butyl-1H-imidazole (1/1)
CID 11391671
1-Methylimidazolium triflate
CID 21903738

Frequently Asked Questions

What is the IUPAC name of 3-butyl-2-methyl-1H-imidazol-3-ium;1,1,2,2-tetrafluoroethanesulfonate?
The IUPAC name of 3-butyl-2-methyl-1H-imidazol-3-ium;1,1,2,2-tetrafluoroethanesulfonate (CID 87285141) is 3-butyl-2-methyl-1H-imidazol-3-ium;1,1,2,2-tetrafluoroethanesulfonate.
What is the SMILES notation for 3-butyl-2-methyl-1H-imidazol-3-ium;1,1,2,2-tetrafluoroethanesulfonate?
The canonical SMILES for 3-butyl-2-methyl-1H-imidazol-3-ium;1,1,2,2-tetrafluoroethanesulfonate is CCCC[n+]1cc[nH]c1C.O=S(=O)([O-])C(F)(F)C(F)F.
What is the InChIKey of 3-butyl-2-methyl-1H-imidazol-3-ium;1,1,2,2-tetrafluoroethanesulfonate?
The InChIKey is NXEVRPVZRBQJKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2.C2H2F4O3S/c1-3-4-6-10-7-5-9-8(10)2;3-1(4)2(5,6)10(7,8)9/h5,7H,3-4,6H2,1-2H3;1H,(H,7,8,9).
What are the key properties of 3-butyl-2-methyl-1H-imidazol-3-ium;1,1,2,2-tetrafluoroethanesulfonate?
3-butyl-2-methyl-1H-imidazol-3-ium;1,1,2,2-tetrafluoroethanesulfonate has a molecular weight of 320.31 g/mol, XLogP of 1.80, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-2-methyl-1H-imidazol-3-ium;1,1,2,2-tetrafluoroethanesulfonate is sourced from PubChem (CID 87285141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).