1-(3-methoxyphenyl)-3-methylimidazol-3-ium;trifluoromethanesulfonate

C12H13F3N2O4S — CID 11163544

IUPAC1-(3-methoxyphenyl)-3-methylimidazol-3-ium;trifluoromethanesulfonate
SMILESCOc1cccc(-n2cc[n+](C)c2)c1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C11H13N2O.CHF3O3S/c1-12-6-7-13(9-12)10-4-3-5-11(8-10)14-2;2-1(3,4)8(5,6)7/h3-9H,1-2H3;(H,5,6,7)/q+1;/p-1
InChIKeyHBGGIRRDDMENPY-UHFFFAOYSA-M
MW338.31 g/mol
LogP1.36
Rot. Bonds2

About 1-(3-methoxyphenyl)-3-methylimidazol-3-ium;trifluoromethanesulfonate

1-(3-methoxyphenyl)-3-methylimidazol-3-ium;trifluoromethanesulfonate (PubChem CID 11163544) has the molecular formula C12H13F3N2O4S and a molecular weight of 338.31 g/mol. Its IUPAC name is 1-(3-methoxyphenyl)-3-methylimidazol-3-ium;trifluoromethanesulfonate.

Molecular Properties

Compound Name1-(3-methoxyphenyl)-3-methylimidazol-3-ium;trifluoromethanesulfonate
PubChem CID11163544
Molecular FormulaC12H13F3N2O4S
Molecular Weight338.31 g/mol
Exact Mass338.05
IUPAC Name1-(3-methoxyphenyl)-3-methylimidazol-3-ium;trifluoromethanesulfonate
SMILESCOc1cccc(-n2cc[n+](C)c2)c1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C11H13N2O.CHF3O3S/c1-12-6-7-13(9-12)10-4-3-5-11(8-10)14-2;2-1(3,4)8(5,6)7/h3-9H,1-2H3;(H,5,6,7)/q+1;/p-1
InChIKeyHBGGIRRDDMENPY-UHFFFAOYSA-M
XLogP1.36
TPSA75.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.31
LogP ≤ 51.36
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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Related Compounds

bis(3-methoxyphenyl)iodanium;trifluoromethanesulfonate
CID 175669103
anisole;azane;osmium(2+);bis(trifluoromethanesulfonate)
CID 11104386
(4-fluorophenyl) 3-methylimidazol-3-ium-1-sulfonate;trifluoromethanesulfonate
CID 142424321
1-(3-methoxyphenyl)pyridin-4-one
CID 86100298
azane;4-methoxy-1,2-dimethylbenzene;osmium(2+);bis(trifluoromethanesulfonate)
CID 11146932
2,2,2-trifluoro-N-(3-methoxyphenyl)-N-methylacetamide
CID 64593233
azane;1-ethenyl-4-methoxybenzene;osmium(2+);bis(trifluoromethanesulfonate)
CID 15328821
methane;(4-methoxyphenyl)-diphenylsulfanium;trifluoromethanesulfonate;bis(triphenylsulfanium)
CID 159553561
1-methyl-3-(4-methylphenyl)imidazol-1-ium iodide
CID 88851206
chloromethane;ethane;[4-(3-methylimidazol-3-ium-1-yl)phenyl]methanamine
CID 145067976
(3-methoxyphenyl)-diphenylsulfanium;1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate
CID 23132902
2,6-bis(4-methoxyphenyl)-4-phenylpyrylium;trifluoromethanesulfonate
CID 44888171

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxyphenyl)-3-methylimidazol-3-ium;trifluoromethanesulfonate?
The IUPAC name of 1-(3-methoxyphenyl)-3-methylimidazol-3-ium;trifluoromethanesulfonate (CID 11163544) is 1-(3-methoxyphenyl)-3-methylimidazol-3-ium;trifluoromethanesulfonate.
What is the SMILES notation for 1-(3-methoxyphenyl)-3-methylimidazol-3-ium;trifluoromethanesulfonate?
The canonical SMILES for 1-(3-methoxyphenyl)-3-methylimidazol-3-ium;trifluoromethanesulfonate is COc1cccc(-n2cc[n+](C)c2)c1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 1-(3-methoxyphenyl)-3-methylimidazol-3-ium;trifluoromethanesulfonate?
The InChIKey is HBGGIRRDDMENPY-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H13N2O.CHF3O3S/c1-12-6-7-13(9-12)10-4-3-5-11(8-10)14-2;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-(3-methoxyphenyl)-3-methylimidazol-3-ium;trifluoromethanesulfonate?
1-(3-methoxyphenyl)-3-methylimidazol-3-ium;trifluoromethanesulfonate has a molecular weight of 338.31 g/mol, XLogP of 1.36, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxyphenyl)-3-methylimidazol-3-ium;trifluoromethanesulfonate is sourced from PubChem (CID 11163544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).