4-(3-hexylimidazol-3-ium-1-yl)butane-1-sulfonic acid;trifluoromethanesulfonate

C14H25F3N2O6S2 — CID 11339599

IUPAC4-(3-hexylimidazol-3-ium-1-yl)butane-1-sulfonic acid;trifluoromethanesulfonate
SMILESCCCCCC[n+]1ccn(CCCCS(=O)(=O)O)c1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C13H24N2O3S.CHF3O3S/c1-2-3-4-5-8-14-10-11-15(13-14)9-6-7-12-19(16,17)18;2-1(3,4)8(5,6)7/h10-11,13H,2-9,12H2,1H3;(H,5,6,7)
InChIKeyBYCULWDVCBTENJ-UHFFFAOYSA-N
MW438.49 g/mol
LogP2.08
Rot. Bonds10

About 4-(3-hexylimidazol-3-ium-1-yl)butane-1-sulfonic acid;trifluoromethanesulfonate

4-(3-hexylimidazol-3-ium-1-yl)butane-1-sulfonic acid;trifluoromethanesulfonate (PubChem CID 11339599) has the molecular formula C14H25F3N2O6S2 and a molecular weight of 438.49 g/mol. Its IUPAC name is 4-(3-hexylimidazol-3-ium-1-yl)butane-1-sulfonic acid;trifluoromethanesulfonate.

Molecular Properties

Compound Name4-(3-hexylimidazol-3-ium-1-yl)butane-1-sulfonic acid;trifluoromethanesulfonate
PubChem CID11339599
Molecular FormulaC14H25F3N2O6S2
Molecular Weight438.49 g/mol
Exact Mass438.11
IUPAC Name4-(3-hexylimidazol-3-ium-1-yl)butane-1-sulfonic acid;trifluoromethanesulfonate
SMILESCCCCCC[n+]1ccn(CCCCS(=O)(=O)O)c1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C13H24N2O3S.CHF3O3S/c1-2-3-4-5-8-14-10-11-15(13-14)9-6-7-12-19(16,17)18;2-1(3,4)8(5,6)7/h10-11,13H,2-9,12H2,1H3;(H,5,6,7)
InChIKeyBYCULWDVCBTENJ-UHFFFAOYSA-N
XLogP2.08
TPSA120.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.49
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

1,3-dibutylimidazol-1-ium;trifluoromethanesulfonate
CID 139468131
1-butyl-3-decylimidazol-3-ium;hydrogen sulfate
CID 168720001
1-hexadecyl-3-tridecylimidazol-3-ium
CID 87897288
1-dodecyl-3-undecylimidazol-3-ium
CID 87811099
1-tetradecyl-3-[6-(3-tetradecylimidazol-3-ium-1-yl)hexyl]imidazol-1-ium
CID 102416106
1-icosyl-3-nonadecylimidazol-3-ium
CID 146315901
1-pentyl-3-tridecylimidazol-1-ium
CID 87806959
1-docosyl-3-octadecylimidazol-1-ium
CID 102417147
1-octadecyl-3-undecylimidazol-3-ium
CID 87896154
1,3-dioctylimidazol-1-ium acetate
CID 142550854
1,3-dioctylimidazol-1-ium bromide
CID 141246153
1,3-dioctylimidazol-1-ium fluoride
CID 141499000

Frequently Asked Questions

What is the IUPAC name of 4-(3-hexylimidazol-3-ium-1-yl)butane-1-sulfonic acid;trifluoromethanesulfonate?
The IUPAC name of 4-(3-hexylimidazol-3-ium-1-yl)butane-1-sulfonic acid;trifluoromethanesulfonate (CID 11339599) is 4-(3-hexylimidazol-3-ium-1-yl)butane-1-sulfonic acid;trifluoromethanesulfonate.
What is the SMILES notation for 4-(3-hexylimidazol-3-ium-1-yl)butane-1-sulfonic acid;trifluoromethanesulfonate?
The canonical SMILES for 4-(3-hexylimidazol-3-ium-1-yl)butane-1-sulfonic acid;trifluoromethanesulfonate is CCCCCC[n+]1ccn(CCCCS(=O)(=O)O)c1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 4-(3-hexylimidazol-3-ium-1-yl)butane-1-sulfonic acid;trifluoromethanesulfonate?
The InChIKey is BYCULWDVCBTENJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O3S.CHF3O3S/c1-2-3-4-5-8-14-10-11-15(13-14)9-6-7-12-19(16,17)18;2-1(3,4)8(5,6)7/h10-11,13H,2-9,12H2,1H3;(H,5,6,7).
What are the key properties of 4-(3-hexylimidazol-3-ium-1-yl)butane-1-sulfonic acid;trifluoromethanesulfonate?
4-(3-hexylimidazol-3-ium-1-yl)butane-1-sulfonic acid;trifluoromethanesulfonate has a molecular weight of 438.49 g/mol, XLogP of 2.08, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-hexylimidazol-3-ium-1-yl)butane-1-sulfonic acid;trifluoromethanesulfonate is sourced from PubChem (CID 11339599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).