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

C12H20F3N2O5S2+ — CID 90906570

IUPAC(1-butyl-3-butylsulfonylimidazol-1-ium-2-yl) trifluoromethanesulfonate
SMILESCCCC[n+]1ccn(S(=O)(=O)CCCC)c1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C12H20F3N2O5S2/c1-3-5-7-16-8-9-17(23(18,19)10-6-4-2)11(16)22-24(20,21)12(13,14)15/h8-9H,3-7,10H2,1-2H3/q+1
InChIKeyUAZBCUJTUCHAIW-UHFFFAOYSA-N
MW393.43 g/mol
LogP1.78
Rot. Bonds9

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

(1-butyl-3-butylsulfonylimidazol-1-ium-2-yl) trifluoromethanesulfonate (PubChem CID 90906570) has the molecular formula C12H20F3N2O5S2+ and a molecular weight of 393.43 g/mol. Its IUPAC name is (1-butyl-3-butylsulfonylimidazol-1-ium-2-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(1-butyl-3-butylsulfonylimidazol-1-ium-2-yl) trifluoromethanesulfonate
PubChem CID90906570
Molecular FormulaC12H20F3N2O5S2+
Molecular Weight393.43 g/mol
Exact Mass393.08
IUPAC Name(1-butyl-3-butylsulfonylimidazol-1-ium-2-yl) trifluoromethanesulfonate
SMILESCCCC[n+]1ccn(S(=O)(=O)CCCC)c1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C12H20F3N2O5S2/c1-3-5-7-16-8-9-17(23(18,19)10-6-4-2)11(16)22-24(20,21)12(13,14)15/h8-9H,3-7,10H2,1-2H3/q+1
InChIKeyUAZBCUJTUCHAIW-UHFFFAOYSA-N
XLogP1.78
TPSA86.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.43
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of (1-butyl-3-butylsulfonylimidazol-1-ium-2-yl) trifluoromethanesulfonate?
The IUPAC name of (1-butyl-3-butylsulfonylimidazol-1-ium-2-yl) trifluoromethanesulfonate (CID 90906570) is (1-butyl-3-butylsulfonylimidazol-1-ium-2-yl) trifluoromethanesulfonate.
What is the SMILES notation for (1-butyl-3-butylsulfonylimidazol-1-ium-2-yl) trifluoromethanesulfonate?
The canonical SMILES for (1-butyl-3-butylsulfonylimidazol-1-ium-2-yl) trifluoromethanesulfonate is CCCC[n+]1ccn(S(=O)(=O)CCCC)c1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of (1-butyl-3-butylsulfonylimidazol-1-ium-2-yl) trifluoromethanesulfonate?
The InChIKey is UAZBCUJTUCHAIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3N2O5S2/c1-3-5-7-16-8-9-17(23(18,19)10-6-4-2)11(16)22-24(20,21)12(13,14)15/h8-9H,3-7,10H2,1-2H3/q+1.
What are the key properties of (1-butyl-3-butylsulfonylimidazol-1-ium-2-yl) trifluoromethanesulfonate?
(1-butyl-3-butylsulfonylimidazol-1-ium-2-yl) trifluoromethanesulfonate has a molecular weight of 393.43 g/mol, XLogP of 1.78, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-butyl-3-butylsulfonylimidazol-1-ium-2-yl) trifluoromethanesulfonate is sourced from PubChem (CID 90906570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).