1-butyl-2,3-dimethylimidazol-3-ium;trifluoromethanesulfonic acid

C10H18F3N2O3S+ — CID 159228243

IUPAC1-butyl-2,3-dimethylimidazol-3-ium;trifluoromethanesulfonic acid
SMILESCCCCn1cc[n+](C)c1C.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C9H17N2.CHF3O3S/c1-4-5-6-11-8-7-10(3)9(11)2;2-1(3,4)8(5,6)7/h7-8H,4-6H2,1-3H3;(H,5,6,7)/q+1;
InChIKeyKSOGGGZFEJTGPZ-UHFFFAOYSA-N
MW303.33 g/mol
LogP1.82
Rot. Bonds3

About 1-butyl-2,3-dimethylimidazol-3-ium;trifluoromethanesulfonic acid

1-butyl-2,3-dimethylimidazol-3-ium;trifluoromethanesulfonic acid (PubChem CID 159228243) has the molecular formula C10H18F3N2O3S+ and a molecular weight of 303.33 g/mol. Its IUPAC name is 1-butyl-2,3-dimethylimidazol-3-ium;trifluoromethanesulfonic acid.

Molecular Properties

Compound Name1-butyl-2,3-dimethylimidazol-3-ium;trifluoromethanesulfonic acid
PubChem CID159228243
Molecular FormulaC10H18F3N2O3S+
Molecular Weight303.33 g/mol
Exact Mass303.10
IUPAC Name1-butyl-2,3-dimethylimidazol-3-ium;trifluoromethanesulfonic acid
SMILESCCCCn1cc[n+](C)c1C.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C9H17N2.CHF3O3S/c1-4-5-6-11-8-7-10(3)9(11)2;2-1(3,4)8(5,6)7/h7-8H,4-6H2,1-3H3;(H,5,6,7)/q+1;
InChIKeyKSOGGGZFEJTGPZ-UHFFFAOYSA-N
XLogP1.82
TPSA63.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.33
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

1-butyl-2,3-dimethylimidazol-3-ium;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
CID 123134715
bis(1-butyl-2,3-dimethylimidazol-3-ium) dichloride
CID 141338372
iodanium 1-butyl-2,3-dimethylimidazol-3-ium
CID 172822864
octakis(1-butyl-2,3-dimethylimidazol-3-ium);tetrakis(fluoro(dioxido)borane)
CID 173003963
2-(1-butyl-3-methylimidazol-3-ium-2-yl)-1,1,2-trifluoro-2-(trifluoromethoxy)ethanesulfonic acid
CID 91297712
1-dodecyl-2,3-dimethylimidazol-3-ium bromide
CID 87228975
1-butyl-2,3-dimethylimidazol-3-ium;cyanic acid;isocyanate
CID 173015373
bis(bis(trifluoromethylsulfonyl)azanide);1-butyl-2-(1-butyl-3-methylimidazol-3-ium-2-yl)-3-methylimidazol-3-ium
CID 11331894
1-hexyl-2,3-dimethylimidazol-3-ium tritetrafluoroborate
CID 173080776
tetrakis(fluoro(dioxido)borane);octakis(1-hexadecyl-2,3-dimethylimidazol-3-ium)
CID 173164834
1-decyl-2,3-dimethylimidazol-3-ium;tetrafluoroborate;hydrobromide
CID 173037633
tetrakis(fluoro(dioxido)borane);octakis(1-hexyl-2,3-dimethylimidazol-3-ium)
CID 173104205

Frequently Asked Questions

What is the IUPAC name of 1-butyl-2,3-dimethylimidazol-3-ium;trifluoromethanesulfonic acid?
The IUPAC name of 1-butyl-2,3-dimethylimidazol-3-ium;trifluoromethanesulfonic acid (CID 159228243) is 1-butyl-2,3-dimethylimidazol-3-ium;trifluoromethanesulfonic acid.
What is the SMILES notation for 1-butyl-2,3-dimethylimidazol-3-ium;trifluoromethanesulfonic acid?
The canonical SMILES for 1-butyl-2,3-dimethylimidazol-3-ium;trifluoromethanesulfonic acid is CCCCn1cc[n+](C)c1C.O=S(=O)(O)C(F)(F)F.
What is the InChIKey of 1-butyl-2,3-dimethylimidazol-3-ium;trifluoromethanesulfonic acid?
The InChIKey is KSOGGGZFEJTGPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N2.CHF3O3S/c1-4-5-6-11-8-7-10(3)9(11)2;2-1(3,4)8(5,6)7/h7-8H,4-6H2,1-3H3;(H,5,6,7)/q+1;.
What are the key properties of 1-butyl-2,3-dimethylimidazol-3-ium;trifluoromethanesulfonic acid?
1-butyl-2,3-dimethylimidazol-3-ium;trifluoromethanesulfonic acid has a molecular weight of 303.33 g/mol, XLogP of 1.82, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2,3-dimethylimidazol-3-ium;trifluoromethanesulfonic acid is sourced from PubChem (CID 159228243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).