1-butan-2-yl-3-methylimidazol-3-ium;trifluoromethanesulfonate

C9H15F3N2O3S — CID 158849714

IUPAC1-butan-2-yl-3-methylimidazol-3-ium;trifluoromethanesulfonate
SMILESCCC(C)n1cc[n+](C)c1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C8H15N2.CHF3O3S/c1-4-8(2)10-6-5-9(3)7-10;2-1(3,4)8(5,6)7/h5-8H,4H2,1-3H3;(H,5,6,7)/q+1;/p-1
InChIKeyIZHGDIGOSSQJSI-UHFFFAOYSA-M
MW288.29 g/mol
LogP1.34
Rot. Bonds2

About 1-butan-2-yl-3-methylimidazol-3-ium;trifluoromethanesulfonate

1-butan-2-yl-3-methylimidazol-3-ium;trifluoromethanesulfonate (PubChem CID 158849714) has the molecular formula C9H15F3N2O3S and a molecular weight of 288.29 g/mol. Its IUPAC name is 1-butan-2-yl-3-methylimidazol-3-ium;trifluoromethanesulfonate.

Molecular Properties

Compound Name1-butan-2-yl-3-methylimidazol-3-ium;trifluoromethanesulfonate
PubChem CID158849714
Molecular FormulaC9H15F3N2O3S
Molecular Weight288.29 g/mol
Exact Mass288.08
IUPAC Name1-butan-2-yl-3-methylimidazol-3-ium;trifluoromethanesulfonate
SMILESCCC(C)n1cc[n+](C)c1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C8H15N2.CHF3O3S/c1-4-8(2)10-6-5-9(3)7-10;2-1(3,4)8(5,6)7/h5-8H,4H2,1-3H3;(H,5,6,7)/q+1;/p-1
InChIKeyIZHGDIGOSSQJSI-UHFFFAOYSA-M
XLogP1.34
TPSA66.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.29
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

2,2,2-trichloroethyl 3-methylimidazol-3-ium-1-sulfonate;trifluoromethanesulfonate
CID 11561326
1-butan-2-yl-3-methylimidazol-3-ium;2,2-dimethylbutanamide;N,2,2-trimethylbutanamide;chloride
CID 158200083
1-ethyl-3-methylimidazol-3-ium;1,1,2,2,3-pentafluorobutane-1-sulfonate
CID 142680828
1-(3-methylimidazol-3-ium-1-yl)butane-1-sulfonic acid iodide
CID 169097436
(4-fluorophenyl) 3-methylimidazol-3-ium-1-sulfonate;trifluoromethanesulfonate
CID 142424321
1-ethyl-3-methylimidazol-3-ium;1,1,2,3,3,3-hexafluoropropane-1-sulfonate
CID 87285145
1-heptan-2-yl-3-methylimidazol-3-ium
CID 170714880
1-heptan-2-yl-3-methylimidazol-3-ium tetrafluoroborate
CID 174423729
3-methyl-N-prop-2-ynylimidazol-3-ium-1-sulfonamide;trifluoromethanesulfonate
CID 135372914
1-(1,2,2,3,3,3-hexafluoropropyl)-3-methylimidazol-3-ium
CID 89077328
trifluoromethylsulfonyl 1-(3-methylimidazol-3-ium-1-yl)octane-1-sulfonate
CID 175193429
1-(3-methylimidazol-3-ium-1-yl)ethanol hexafluorophosphate
CID 159548891

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-3-methylimidazol-3-ium;trifluoromethanesulfonate?
The IUPAC name of 1-butan-2-yl-3-methylimidazol-3-ium;trifluoromethanesulfonate (CID 158849714) is 1-butan-2-yl-3-methylimidazol-3-ium;trifluoromethanesulfonate.
What is the SMILES notation for 1-butan-2-yl-3-methylimidazol-3-ium;trifluoromethanesulfonate?
The canonical SMILES for 1-butan-2-yl-3-methylimidazol-3-ium;trifluoromethanesulfonate is CCC(C)n1cc[n+](C)c1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 1-butan-2-yl-3-methylimidazol-3-ium;trifluoromethanesulfonate?
The InChIKey is IZHGDIGOSSQJSI-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H15N2.CHF3O3S/c1-4-8(2)10-6-5-9(3)7-10;2-1(3,4)8(5,6)7/h5-8H,4H2,1-3H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of 1-butan-2-yl-3-methylimidazol-3-ium;trifluoromethanesulfonate?
1-butan-2-yl-3-methylimidazol-3-ium;trifluoromethanesulfonate has a molecular weight of 288.29 g/mol, XLogP of 1.34, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-3-methylimidazol-3-ium;trifluoromethanesulfonate is sourced from PubChem (CID 158849714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).