1-(2-methoxyethyl)-3-methylimidazol-3-ium;trifluoromethanesulfonate

C8H13F3N2O4S — CID 87421741

IUPAC1-(2-methoxyethyl)-3-methylimidazol-3-ium;trifluoromethanesulfonate
SMILESCOCCn1cc[n+](C)c1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C7H13N2O.CHF3O3S/c1-8-3-4-9(7-8)5-6-10-2;2-1(3,4)8(5,6)7/h3-4,7H,5-6H2,1-2H3;(H,5,6,7)/q+1;/p-1
InChIKeyNUHFUKQIJNUUHL-UHFFFAOYSA-M
MW290.26 g/mol
LogP0.01
Rot. Bonds3

About 1-(2-methoxyethyl)-3-methylimidazol-3-ium;trifluoromethanesulfonate

1-(2-methoxyethyl)-3-methylimidazol-3-ium;trifluoromethanesulfonate (PubChem CID 87421741) has the molecular formula C8H13F3N2O4S and a molecular weight of 290.26 g/mol. Its IUPAC name is 1-(2-methoxyethyl)-3-methylimidazol-3-ium;trifluoromethanesulfonate.

Molecular Properties

Compound Name1-(2-methoxyethyl)-3-methylimidazol-3-ium;trifluoromethanesulfonate
PubChem CID87421741
Molecular FormulaC8H13F3N2O4S
Molecular Weight290.26 g/mol
Exact Mass290.05
IUPAC Name1-(2-methoxyethyl)-3-methylimidazol-3-ium;trifluoromethanesulfonate
SMILESCOCCn1cc[n+](C)c1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C7H13N2O.CHF3O3S/c1-8-3-4-9(7-8)5-6-10-2;2-1(3,4)8(5,6)7/h3-4,7H,5-6H2,1-2H3;(H,5,6,7)/q+1;/p-1
InChIKeyNUHFUKQIJNUUHL-UHFFFAOYSA-M
XLogP0.01
TPSA75.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.26
LogP ≤ 50.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyethyl)-3-methylimidazol-3-ium;trifluoromethanesulfonate?
The IUPAC name of 1-(2-methoxyethyl)-3-methylimidazol-3-ium;trifluoromethanesulfonate (CID 87421741) is 1-(2-methoxyethyl)-3-methylimidazol-3-ium;trifluoromethanesulfonate.
What is the SMILES notation for 1-(2-methoxyethyl)-3-methylimidazol-3-ium;trifluoromethanesulfonate?
The canonical SMILES for 1-(2-methoxyethyl)-3-methylimidazol-3-ium;trifluoromethanesulfonate is COCCn1cc[n+](C)c1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 1-(2-methoxyethyl)-3-methylimidazol-3-ium;trifluoromethanesulfonate?
The InChIKey is NUHFUKQIJNUUHL-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H13N2O.CHF3O3S/c1-8-3-4-9(7-8)5-6-10-2;2-1(3,4)8(5,6)7/h3-4,7H,5-6H2,1-2H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of 1-(2-methoxyethyl)-3-methylimidazol-3-ium;trifluoromethanesulfonate?
1-(2-methoxyethyl)-3-methylimidazol-3-ium;trifluoromethanesulfonate has a molecular weight of 290.26 g/mol, XLogP of 0.01, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyethyl)-3-methylimidazol-3-ium;trifluoromethanesulfonate is sourced from PubChem (CID 87421741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).