3-methyl-1H-imidazol-3-ium;1,1,1,2-tetrafluorobutane-2-sulfonate

C8H12F4N2O3S — CID 159339161

IUPAC3-methyl-1H-imidazol-3-ium;1,1,1,2-tetrafluorobutane-2-sulfonate
SMILESCCC(F)(C(F)(F)F)S(=O)(=O)[O-].C[n+]1cc[nH]c1
InChIInChI=1S/C4H6F4O3S.C4H6N2/c1-2-3(5,4(6,7)8)12(9,10)11;1-6-3-2-5-4-6/h2H2,1H3,(H,9,10,11);2-4H,1H3
InChIKeyLFXNYPWVXDFJPF-UHFFFAOYSA-N
MW292.25 g/mol
LogP1.01
Rot. Bonds2

About 3-methyl-1H-imidazol-3-ium;1,1,1,2-tetrafluorobutane-2-sulfonate

3-methyl-1H-imidazol-3-ium;1,1,1,2-tetrafluorobutane-2-sulfonate (PubChem CID 159339161) has the molecular formula C8H12F4N2O3S and a molecular weight of 292.25 g/mol. Its IUPAC name is 3-methyl-1H-imidazol-3-ium;1,1,1,2-tetrafluorobutane-2-sulfonate.

Molecular Properties

Compound Name3-methyl-1H-imidazol-3-ium;1,1,1,2-tetrafluorobutane-2-sulfonate
PubChem CID159339161
Molecular FormulaC8H12F4N2O3S
Molecular Weight292.25 g/mol
Exact Mass292.05
IUPAC Name3-methyl-1H-imidazol-3-ium;1,1,1,2-tetrafluorobutane-2-sulfonate
SMILESCCC(F)(C(F)(F)F)S(=O)(=O)[O-].C[n+]1cc[nH]c1
InChIInChI=1S/C4H6F4O3S.C4H6N2/c1-2-3(5,4(6,7)8)12(9,10)11;1-6-3-2-5-4-6/h2H2,1H3,(H,9,10,11);2-4H,1H3
InChIKeyLFXNYPWVXDFJPF-UHFFFAOYSA-N
XLogP1.01
TPSA76.87 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.25
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 1,1,2,2-tetrafluoroethanesulfonate
CID 71310875
1-Methylimidazole Bis(trifluoromethanesulfonyl)imide
CID 11660551
1-Ethyl-3-methylimidazolium bis(perfluoroethylsulfonyl)imide
CID 16212470
1-Butyl-3-methylimidazolium 1,1,2,2-tetrafluoroethanesulfonate
CID 87095945
Imidazole trifluoromethanesulfonate
CID 9837333
1,3-Dimethyl-1H-imidazol-3-ium trifluoromethanesulfonate
CID 14225695
Imidazolium Trifluoromethanesulfonate
CID 15376521
Methanesulfonic acid--1H-imidazole (1/1)
CID 12911075
1-Ethyl-3-methylimidazolium bis(nonafluorobutanesulfonyl)amide
CID 11308490
Trifluoromethanesulfonic acid--1-butyl-1H-imidazole (1/1)
CID 11391671
1-Methylimidazolium triflate
CID 21903738
Butyl methyl imidazolium triflate
CID 22027143

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1H-imidazol-3-ium;1,1,1,2-tetrafluorobutane-2-sulfonate?
The IUPAC name of 3-methyl-1H-imidazol-3-ium;1,1,1,2-tetrafluorobutane-2-sulfonate (CID 159339161) is 3-methyl-1H-imidazol-3-ium;1,1,1,2-tetrafluorobutane-2-sulfonate.
What is the SMILES notation for 3-methyl-1H-imidazol-3-ium;1,1,1,2-tetrafluorobutane-2-sulfonate?
The canonical SMILES for 3-methyl-1H-imidazol-3-ium;1,1,1,2-tetrafluorobutane-2-sulfonate is CCC(F)(C(F)(F)F)S(=O)(=O)[O-].C[n+]1cc[nH]c1.
What is the InChIKey of 3-methyl-1H-imidazol-3-ium;1,1,1,2-tetrafluorobutane-2-sulfonate?
The InChIKey is LFXNYPWVXDFJPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6F4O3S.C4H6N2/c1-2-3(5,4(6,7)8)12(9,10)11;1-6-3-2-5-4-6/h2H2,1H3,(H,9,10,11);2-4H,1H3.
What are the key properties of 3-methyl-1H-imidazol-3-ium;1,1,1,2-tetrafluorobutane-2-sulfonate?
3-methyl-1H-imidazol-3-ium;1,1,1,2-tetrafluorobutane-2-sulfonate has a molecular weight of 292.25 g/mol, XLogP of 1.01, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1H-imidazol-3-ium;1,1,1,2-tetrafluorobutane-2-sulfonate is sourced from PubChem (CID 159339161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).