1,2-dimethylimidazole;ethyl trifluoromethanesulfonate

C8H13F3N2O3S — CID 174735656

IUPAC1,2-dimethylimidazole;ethyl trifluoromethanesulfonate
SMILESCCOS(=O)(=O)C(F)(F)F.Cc1nccn1C
InChIInChI=1S/C5H8N2.C3H5F3O3S/c1-5-6-3-4-7(5)2;1-2-9-10(7,8)3(4,5)6/h3-4H,1-2H3;2H2,1H3
InChIKeySTMJDHRCQSVIGE-UHFFFAOYSA-N
MW274.26 g/mol
LogP1.60
Rot. Bonds2

About 1,2-dimethylimidazole;ethyl trifluoromethanesulfonate

1,2-dimethylimidazole;ethyl trifluoromethanesulfonate (PubChem CID 174735656) has the molecular formula C8H13F3N2O3S and a molecular weight of 274.26 g/mol. Its IUPAC name is 1,2-dimethylimidazole;ethyl trifluoromethanesulfonate.

Molecular Properties

Compound Name1,2-dimethylimidazole;ethyl trifluoromethanesulfonate
PubChem CID174735656
Molecular FormulaC8H13F3N2O3S
Molecular Weight274.26 g/mol
Exact Mass274.06
IUPAC Name1,2-dimethylimidazole;ethyl trifluoromethanesulfonate
SMILESCCOS(=O)(=O)C(F)(F)F.Cc1nccn1C
InChIInChI=1S/C5H8N2.C3H5F3O3S/c1-5-6-3-4-7(5)2;1-2-9-10(7,8)3(4,5)6/h3-4H,1-2H3;2H2,1H3
InChIKeySTMJDHRCQSVIGE-UHFFFAOYSA-N
XLogP1.60
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.26
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

1-Ethyl-3-methylimidazolium ethylsulfate
CID 12095229
1-Ethyl-3-methylimidazolium methanesulfonate
CID 16211849
1,2-Dimethyl-3-propylimidazolium bis(trifluoromethylsulfonyl)imide
CID 11750474
1-Ethyl-3-methylimidazolium trifluoromethanesulfonate
CID 2758874
1-Butyl-2,3-dimethylimidazolium bis(trifluoromethylsulfonyl)imide
CID 11212667
1-Butyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide
CID 11258643
1-Ethyl-3-methylimidazolium bis(trifluoromethanesulfonyl)imide
CID 11731903
1-Butyl-3-methylimidazolium trifluoromethanesulfonate
CID 2734246
1-Hexyl-3-methylimidazolium Trifluoromethanesulfonate
CID 2734247
1-Butyl-2,3-dimethylimidazolium Trifluoromethanesulfonate
CID 2734250
1-Methyl-3-propylimidazolium Bis(trifluoromethanesulfonyl)imide
CID 12040508
1-Ethyl-2,3-dimethylimidazolium triflate
CID 16210995

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethylimidazole;ethyl trifluoromethanesulfonate?
The IUPAC name of 1,2-dimethylimidazole;ethyl trifluoromethanesulfonate (CID 174735656) is 1,2-dimethylimidazole;ethyl trifluoromethanesulfonate.
What is the SMILES notation for 1,2-dimethylimidazole;ethyl trifluoromethanesulfonate?
The canonical SMILES for 1,2-dimethylimidazole;ethyl trifluoromethanesulfonate is CCOS(=O)(=O)C(F)(F)F.Cc1nccn1C.
What is the InChIKey of 1,2-dimethylimidazole;ethyl trifluoromethanesulfonate?
The InChIKey is STMJDHRCQSVIGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8N2.C3H5F3O3S/c1-5-6-3-4-7(5)2;1-2-9-10(7,8)3(4,5)6/h3-4H,1-2H3;2H2,1H3.
What are the key properties of 1,2-dimethylimidazole;ethyl trifluoromethanesulfonate?
1,2-dimethylimidazole;ethyl trifluoromethanesulfonate has a molecular weight of 274.26 g/mol, XLogP of 1.60, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethylimidazole;ethyl trifluoromethanesulfonate is sourced from PubChem (CID 174735656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).