(1-butyl-3-methylimidazol-3-ium-2-yl) trifluoromethanesulfonate

C9H14F3N2O3S+ — CID 57167077

IUPAC(1-butyl-3-methylimidazol-3-ium-2-yl) trifluoromethanesulfonate
SMILESCCCCn1cc[n+](C)c1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C9H14F3N2O3S/c1-3-4-5-14-7-6-13(2)8(14)17-18(15,16)9(10,11)12/h6-7H,3-5H2,1-2H3/q+1
InChIKeyATOMLIVYDLOPKY-UHFFFAOYSA-N
MW287.28 g/mol
LogP1.34
Rot. Bonds5

About (1-butyl-3-methylimidazol-3-ium-2-yl) trifluoromethanesulfonate

(1-butyl-3-methylimidazol-3-ium-2-yl) trifluoromethanesulfonate (PubChem CID 57167077) has the molecular formula C9H14F3N2O3S+ and a molecular weight of 287.28 g/mol. Its IUPAC name is (1-butyl-3-methylimidazol-3-ium-2-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(1-butyl-3-methylimidazol-3-ium-2-yl) trifluoromethanesulfonate
PubChem CID57167077
Molecular FormulaC9H14F3N2O3S+
Molecular Weight287.28 g/mol
Exact Mass287.07
IUPAC Name(1-butyl-3-methylimidazol-3-ium-2-yl) trifluoromethanesulfonate
SMILESCCCCn1cc[n+](C)c1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C9H14F3N2O3S/c1-3-4-5-14-7-6-13(2)8(14)17-18(15,16)9(10,11)12/h6-7H,3-5H2,1-2H3/q+1
InChIKeyATOMLIVYDLOPKY-UHFFFAOYSA-N
XLogP1.34
TPSA52.18 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.28
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_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

1-Ethyl-3-methylimidazolium methanesulfonate
CID 16211849
1,2-Dimethyl-3-propylimidazolium bis(trifluoromethylsulfonyl)imide
CID 11750474
1-Hexyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide
CID 10411334
1-Decyl-3-methylimidazolium bis(trifluoromethanesulfonyl)imide
CID 12040509
1-Methyl-3-n-octylimidazolium Bis(trifluoromethanesulfonyl)imide
CID 12184591
1-Methyl-3-n-octylimidazolium Trifluoromethanesulfonate
CID 16212746
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-Heptyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide
CID 12184590
1-Decyl-3-methylimidazolium triflate
CID 22239085

Frequently Asked Questions

What is the IUPAC name of (1-butyl-3-methylimidazol-3-ium-2-yl) trifluoromethanesulfonate?
The IUPAC name of (1-butyl-3-methylimidazol-3-ium-2-yl) trifluoromethanesulfonate (CID 57167077) is (1-butyl-3-methylimidazol-3-ium-2-yl) trifluoromethanesulfonate.
What is the SMILES notation for (1-butyl-3-methylimidazol-3-ium-2-yl) trifluoromethanesulfonate?
The canonical SMILES for (1-butyl-3-methylimidazol-3-ium-2-yl) trifluoromethanesulfonate is CCCCn1cc[n+](C)c1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of (1-butyl-3-methylimidazol-3-ium-2-yl) trifluoromethanesulfonate?
The InChIKey is ATOMLIVYDLOPKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3N2O3S/c1-3-4-5-14-7-6-13(2)8(14)17-18(15,16)9(10,11)12/h6-7H,3-5H2,1-2H3/q+1.
What are the key properties of (1-butyl-3-methylimidazol-3-ium-2-yl) trifluoromethanesulfonate?
(1-butyl-3-methylimidazol-3-ium-2-yl) trifluoromethanesulfonate has a molecular weight of 287.28 g/mol, XLogP of 1.34, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-butyl-3-methylimidazol-3-ium-2-yl) trifluoromethanesulfonate is sourced from PubChem (CID 57167077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).