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

C12H21F3N2O6S2 — CID 175639934

IUPAC1-(3-butylimidazol-3-ium-1-yl)butane-1-sulfonic acid;trifluoromethanesulfonate
SMILESCCCC[n+]1ccn(C(CCC)S(=O)(=O)O)c1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C11H20N2O3S.CHF3O3S/c1-3-5-7-12-8-9-13(10-12)11(6-4-2)17(14,15)16;2-1(3,4)8(5,6)7/h8-11H,3-7H2,1-2H3;(H,5,6,7)
InChIKeyQAWJKHKJRCIDML-UHFFFAOYSA-N
MW410.44 g/mol
LogP1.81
Rot. Bonds7

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

1-(3-butylimidazol-3-ium-1-yl)butane-1-sulfonic acid;trifluoromethanesulfonate (PubChem CID 175639934) has the molecular formula C12H21F3N2O6S2 and a molecular weight of 410.44 g/mol. Its IUPAC name is 1-(3-butylimidazol-3-ium-1-yl)butane-1-sulfonic acid;trifluoromethanesulfonate.

Molecular Properties

Compound Name1-(3-butylimidazol-3-ium-1-yl)butane-1-sulfonic acid;trifluoromethanesulfonate
PubChem CID175639934
Molecular FormulaC12H21F3N2O6S2
Molecular Weight410.44 g/mol
Exact Mass410.08
IUPAC Name1-(3-butylimidazol-3-ium-1-yl)butane-1-sulfonic acid;trifluoromethanesulfonate
SMILESCCCC[n+]1ccn(C(CCC)S(=O)(=O)O)c1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C11H20N2O3S.CHF3O3S/c1-3-5-7-12-8-9-13(10-12)11(6-4-2)17(14,15)16;2-1(3,4)8(5,6)7/h8-11H,3-7H2,1-2H3;(H,5,6,7)
InChIKeyQAWJKHKJRCIDML-UHFFFAOYSA-N
XLogP1.81
TPSA120.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.44
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 1-(3-butylimidazol-3-ium-1-yl)butane-1-sulfonic acid;trifluoromethanesulfonate?
The IUPAC name of 1-(3-butylimidazol-3-ium-1-yl)butane-1-sulfonic acid;trifluoromethanesulfonate (CID 175639934) is 1-(3-butylimidazol-3-ium-1-yl)butane-1-sulfonic acid;trifluoromethanesulfonate.
What is the SMILES notation for 1-(3-butylimidazol-3-ium-1-yl)butane-1-sulfonic acid;trifluoromethanesulfonate?
The canonical SMILES for 1-(3-butylimidazol-3-ium-1-yl)butane-1-sulfonic acid;trifluoromethanesulfonate is CCCC[n+]1ccn(C(CCC)S(=O)(=O)O)c1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 1-(3-butylimidazol-3-ium-1-yl)butane-1-sulfonic acid;trifluoromethanesulfonate?
The InChIKey is QAWJKHKJRCIDML-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O3S.CHF3O3S/c1-3-5-7-12-8-9-13(10-12)11(6-4-2)17(14,15)16;2-1(3,4)8(5,6)7/h8-11H,3-7H2,1-2H3;(H,5,6,7).
What are the key properties of 1-(3-butylimidazol-3-ium-1-yl)butane-1-sulfonic acid;trifluoromethanesulfonate?
1-(3-butylimidazol-3-ium-1-yl)butane-1-sulfonic acid;trifluoromethanesulfonate has a molecular weight of 410.44 g/mol, XLogP of 1.81, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-butylimidazol-3-ium-1-yl)butane-1-sulfonic acid;trifluoromethanesulfonate is sourced from PubChem (CID 175639934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).