(3-methyl-1H-imidazol-3-ium-4-yl) trifluoromethanesulfonate

C5H6F3N2O3S+ — CID 87643870

IUPAC(3-methyl-1H-imidazol-3-ium-4-yl) trifluoromethanesulfonate
SMILESC[n+]1c[nH]cc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C5H5F3N2O3S/c1-10-3-9-2-4(10)13-14(11,12)5(6,7)8/h2-3H,1H3/p+1
InChIKeyJSPAPRARHISTHW-UHFFFAOYSA-O
MW231.18 g/mol
LogP0.07
Rot. Bonds2

About (3-methyl-1H-imidazol-3-ium-4-yl) trifluoromethanesulfonate

(3-methyl-1H-imidazol-3-ium-4-yl) trifluoromethanesulfonate (PubChem CID 87643870) has the molecular formula C5H6F3N2O3S+ and a molecular weight of 231.18 g/mol. Its IUPAC name is (3-methyl-1H-imidazol-3-ium-4-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(3-methyl-1H-imidazol-3-ium-4-yl) trifluoromethanesulfonate
PubChem CID87643870
Molecular FormulaC5H6F3N2O3S+
Molecular Weight231.18 g/mol
Exact Mass231.00
IUPAC Name(3-methyl-1H-imidazol-3-ium-4-yl) trifluoromethanesulfonate
SMILESC[n+]1c[nH]cc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C5H5F3N2O3S/c1-10-3-9-2-4(10)13-14(11,12)5(6,7)8/h2-3H,1H3/p+1
InChIKeyJSPAPRARHISTHW-UHFFFAOYSA-O
XLogP0.07
TPSA63.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.18
LogP ≤ 50.07
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_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

1-Methylimidazole Bis(trifluoromethanesulfonyl)imide
CID 11660551
Imidazolium Trifluoromethanesulfonate
CID 15376521
1-Methylimidazolium triflate
CID 21903738
N-ethylimidazole trifluoromethanesulfonate
CID 129714263
dimethyl-1H-imidazol-3-ium trifluoromethanesulfonate
CID 129773273
Propyl imidazolium triflate
CID 129855527
Methylimidazolium trifluorometh anesulfinate
CID 129815561
butane-1-sulfonate;(3-methyl-1H-imidazol-3-ium-4-yl) trifluoromethanesulfonate
CID 87643869
1H-imidazole;methyl trifluoromethanesulfonate
CID 87843264
2-ethyl-4-methoxy-3-methyl-1H-imidazol-3-ium;trifluoromethanesulfonate
CID 118061939
4-methoxy-3-methyl-2-propyl-1H-imidazol-3-ium;trifluoromethanesulfonate
CID 118062750
1-Methylimidazolium 1,1,2,2-tetrafluoroethanesulfonate
CID 121235103

Frequently Asked Questions

What is the IUPAC name of (3-methyl-1H-imidazol-3-ium-4-yl) trifluoromethanesulfonate?
The IUPAC name of (3-methyl-1H-imidazol-3-ium-4-yl) trifluoromethanesulfonate (CID 87643870) is (3-methyl-1H-imidazol-3-ium-4-yl) trifluoromethanesulfonate.
What is the SMILES notation for (3-methyl-1H-imidazol-3-ium-4-yl) trifluoromethanesulfonate?
The canonical SMILES for (3-methyl-1H-imidazol-3-ium-4-yl) trifluoromethanesulfonate is C[n+]1c[nH]cc1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of (3-methyl-1H-imidazol-3-ium-4-yl) trifluoromethanesulfonate?
The InChIKey is JSPAPRARHISTHW-UHFFFAOYSA-O. The full InChI is InChI=1S/C5H5F3N2O3S/c1-10-3-9-2-4(10)13-14(11,12)5(6,7)8/h2-3H,1H3/p+1.
What are the key properties of (3-methyl-1H-imidazol-3-ium-4-yl) trifluoromethanesulfonate?
(3-methyl-1H-imidazol-3-ium-4-yl) trifluoromethanesulfonate has a molecular weight of 231.18 g/mol, XLogP of 0.07, 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-4-yl) trifluoromethanesulfonate is sourced from PubChem (CID 87643870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).