1-(benzenesulfonyl)-2,3-dimethylimidazol-3-ium;trifluoromethanesulfonate

C12H13F3N2O5S2 — CID 162535159

IUPAC1-(benzenesulfonyl)-2,3-dimethylimidazol-3-ium;trifluoromethanesulfonate
SMILESCc1n(S(=O)(=O)c2ccccc2)cc[n+]1C.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C11H13N2O2S.CHF3O3S/c1-10-12(2)8-9-13(10)16(14,15)11-6-4-3-5-7-11;2-1(3,4)8(5,6)7/h3-9H,1-2H3;(H,5,6,7)/q+1;/p-1
InChIKeyCMIXBEZNNFQIHJ-UHFFFAOYSA-M
MW386.37 g/mol
LogP0.91
Rot. Bonds2

About 1-(benzenesulfonyl)-2,3-dimethylimidazol-3-ium;trifluoromethanesulfonate

1-(benzenesulfonyl)-2,3-dimethylimidazol-3-ium;trifluoromethanesulfonate (PubChem CID 162535159) has the molecular formula C12H13F3N2O5S2 and a molecular weight of 386.37 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-2,3-dimethylimidazol-3-ium;trifluoromethanesulfonate.

Molecular Properties

Compound Name1-(benzenesulfonyl)-2,3-dimethylimidazol-3-ium;trifluoromethanesulfonate
PubChem CID162535159
Molecular FormulaC12H13F3N2O5S2
Molecular Weight386.37 g/mol
Exact Mass386.02
IUPAC Name1-(benzenesulfonyl)-2,3-dimethylimidazol-3-ium;trifluoromethanesulfonate
SMILESCc1n(S(=O)(=O)c2ccccc2)cc[n+]1C.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C11H13N2O2S.CHF3O3S/c1-10-12(2)8-9-13(10)16(14,15)11-6-4-3-5-7-11;2-1(3,4)8(5,6)7/h3-9H,1-2H3;(H,5,6,7)/q+1;/p-1
InChIKeyCMIXBEZNNFQIHJ-UHFFFAOYSA-M
XLogP0.91
TPSA100.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.37
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

benzo[f][1,3,2]benzodioxathiole 2,2-dioxide;2,3-bis(fluorosulfonyloxy)naphthalene;2,3-dimethylimidazol-3-ium-1-sulfonyl fluoride;naphthalene-2,3-diol;trifluoromethanesulfonate
CID 160612734
acetonitrile;2,3-dimethylimidazol-3-ium-1-sulfonyl fluoride;methane;2-phenylpropan-2-amine;N-(2-phenylpropan-2-yl)sulfamoyl fluoride
CID 160878433
1-(benzenesulfonyl)-2-(trifluoromethyl)pyrrole
CID 23046295
(1-methyl-3-phenylimidazol-1-ium-2-yl) trifluoromethanesulfonate
CID 91366849
[1-methyl-3-[methyl(phenyl)sulfamoyl]imidazol-1-ium-2-yl] trifluoromethanesulfonate
CID 90410186
1-(benzenesulfonyl)-2-methylsulfonylpyrrole
CID 121219466
2-methyl-3-propylimidazol-3-ium-1-sulfonic acid;trifluoromethanesulfonate
CID 141305498
4-(2,3-dimethylimidazol-3-ium-1-yl)butane-1-sulfonohydrazide;trifluoromethanesulfonate
CID 71619311
iodobenzene;trifluoromethanesulfonate
CID 18458510
benzenethiol;trifluoromethanesulfonate
CID 23284292
1-methyl-2-phenylmethoxypyridin-1-ium;trifluoromethanesulfonate
CID 11566456
1-bromo-2-methylisoquinolin-2-ium;trifluoromethanesulfonate
CID 87128908

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-2,3-dimethylimidazol-3-ium;trifluoromethanesulfonate?
The IUPAC name of 1-(benzenesulfonyl)-2,3-dimethylimidazol-3-ium;trifluoromethanesulfonate (CID 162535159) is 1-(benzenesulfonyl)-2,3-dimethylimidazol-3-ium;trifluoromethanesulfonate.
What is the SMILES notation for 1-(benzenesulfonyl)-2,3-dimethylimidazol-3-ium;trifluoromethanesulfonate?
The canonical SMILES for 1-(benzenesulfonyl)-2,3-dimethylimidazol-3-ium;trifluoromethanesulfonate is Cc1n(S(=O)(=O)c2ccccc2)cc[n+]1C.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 1-(benzenesulfonyl)-2,3-dimethylimidazol-3-ium;trifluoromethanesulfonate?
The InChIKey is CMIXBEZNNFQIHJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H13N2O2S.CHF3O3S/c1-10-12(2)8-9-13(10)16(14,15)11-6-4-3-5-7-11;2-1(3,4)8(5,6)7/h3-9H,1-2H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of 1-(benzenesulfonyl)-2,3-dimethylimidazol-3-ium;trifluoromethanesulfonate?
1-(benzenesulfonyl)-2,3-dimethylimidazol-3-ium;trifluoromethanesulfonate has a molecular weight of 386.37 g/mol, XLogP of 0.91, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-2,3-dimethylimidazol-3-ium;trifluoromethanesulfonate is sourced from PubChem (CID 162535159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).