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

C6H8F4N2O3S — CID 121235103

IUPAC3-methyl-1H-imidazol-3-ium;1,1,2,2-tetrafluoroethanesulfonate
SMILESC[n+]1cc[nH]c1.O=S(=O)([O-])C(F)(F)C(F)F
InChIInChI=1S/C4H6N2.C2H2F4O3S/c1-6-3-2-5-4-6;3-1(4)2(5,6)10(7,8)9/h2-4H,1H3;1H,(H,7,8,9)
InChIKeyUSRGKPDNPSRGLG-UHFFFAOYSA-N
MW264.20 g/mol
LogP0.23
Rot. Bonds2

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

3-methyl-1H-imidazol-3-ium;1,1,2,2-tetrafluoroethanesulfonate (PubChem CID 121235103) has the molecular formula C6H8F4N2O3S and a molecular weight of 264.20 g/mol. Its IUPAC name is 3-methyl-1H-imidazol-3-ium;1,1,2,2-tetrafluoroethanesulfonate.

Molecular Properties

Compound Name3-methyl-1H-imidazol-3-ium;1,1,2,2-tetrafluoroethanesulfonate
PubChem CID121235103
Molecular FormulaC6H8F4N2O3S
Molecular Weight264.20 g/mol
Exact Mass264.02
IUPAC Name3-methyl-1H-imidazol-3-ium;1,1,2,2-tetrafluoroethanesulfonate
SMILESC[n+]1cc[nH]c1.O=S(=O)([O-])C(F)(F)C(F)F
InChIInChI=1S/C4H6N2.C2H2F4O3S/c1-6-3-2-5-4-6;3-1(4)2(5,6)10(7,8)9/h2-4H,1H3;1H,(H,7,8,9)
InChIKeyUSRGKPDNPSRGLG-UHFFFAOYSA-N
XLogP0.23
TPSA76.87 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.20
LogP ≤ 50.23
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

3-methyl-1H-imidazol-3-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 23144963
lithium 1,1,2,2-tetrafluoroethanesulfonate
CID 87303573
3-methyl-1H-imidazol-3-ium;palladium(2+)
CID 87465716
dihydrogen phosphate;3-methyl-1H-imidazol-3-ium
CID 45376396
3-methyl-2-(16-methylheptadecyl)-1H-imidazol-3-ium;1,1,2,2-tetrafluoroethanesulfonate
CID 87773230
bis(1-methyl-3-(10-methylundecyl)imidazol-1-ium);1,1,2,2-tetrafluoroethanesulfonate;chloride
CID 143449761
3-methyl-1H-imidazol-3-ium;oxalic acid;chloride
CID 175511811
1,1,2,2-tetrafluoroethanesulfonate;tributylphosphanium
CID 162068588
1H-imidazol-1-ium;1,1,2,2-tetrafluoroethanesulfonate
CID 87777028
3-(3,3,4,4-tetrafluorobutyl)-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-1H-imidazol-3-ium;1,1,2,2-tetrafluoroethanesulfonate
CID 173199917
1-ethyl-3-methylimidazol-3-ium;1,1,2,3,3,3-hexafluoropropane-1-sulfonate
CID 87285145
1,1,2,3,3-pentafluoropropane-1-sulfonate
CID 58298540

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1H-imidazol-3-ium;1,1,2,2-tetrafluoroethanesulfonate?
The IUPAC name of 3-methyl-1H-imidazol-3-ium;1,1,2,2-tetrafluoroethanesulfonate (CID 121235103) is 3-methyl-1H-imidazol-3-ium;1,1,2,2-tetrafluoroethanesulfonate.
What is the SMILES notation for 3-methyl-1H-imidazol-3-ium;1,1,2,2-tetrafluoroethanesulfonate?
The canonical SMILES for 3-methyl-1H-imidazol-3-ium;1,1,2,2-tetrafluoroethanesulfonate is C[n+]1cc[nH]c1.O=S(=O)([O-])C(F)(F)C(F)F.
What is the InChIKey of 3-methyl-1H-imidazol-3-ium;1,1,2,2-tetrafluoroethanesulfonate?
The InChIKey is USRGKPDNPSRGLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6N2.C2H2F4O3S/c1-6-3-2-5-4-6;3-1(4)2(5,6)10(7,8)9/h2-4H,1H3;1H,(H,7,8,9).
What are the key properties of 3-methyl-1H-imidazol-3-ium;1,1,2,2-tetrafluoroethanesulfonate?
3-methyl-1H-imidazol-3-ium;1,1,2,2-tetrafluoroethanesulfonate has a molecular weight of 264.20 g/mol, XLogP of 0.23, 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;1,1,2,2-tetrafluoroethanesulfonate is sourced from PubChem (CID 121235103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).