3-(3-methylimidazol-3-ium-1-yl)propane-1-sulfonic acid;trifluoromethanesulfonate

C8H13F3N2O6S2 — CID 11291170

IUPAC3-(3-methylimidazol-3-ium-1-yl)propane-1-sulfonic acid;trifluoromethanesulfonate
SMILESC[n+]1ccn(CCCS(=O)(=O)O)c1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C7H12N2O3S.CHF3O3S/c1-8-4-5-9(7-8)3-2-6-13(10,11)12;2-1(3,4)8(5,6)7/h4-5,7H,2-3,6H2,1H3;(H,5,6,7)
InChIKeyXIWKENVSLMBGFD-UHFFFAOYSA-N
MW354.33 g/mol
LogP-0.36
Rot. Bonds4

About 3-(3-methylimidazol-3-ium-1-yl)propane-1-sulfonic acid;trifluoromethanesulfonate

3-(3-methylimidazol-3-ium-1-yl)propane-1-sulfonic acid;trifluoromethanesulfonate (PubChem CID 11291170) has the molecular formula C8H13F3N2O6S2 and a molecular weight of 354.33 g/mol. Its IUPAC name is 3-(3-methylimidazol-3-ium-1-yl)propane-1-sulfonic acid;trifluoromethanesulfonate.

Molecular Properties

Compound Name3-(3-methylimidazol-3-ium-1-yl)propane-1-sulfonic acid;trifluoromethanesulfonate
PubChem CID11291170
Molecular FormulaC8H13F3N2O6S2
Molecular Weight354.33 g/mol
Exact Mass354.02
IUPAC Name3-(3-methylimidazol-3-ium-1-yl)propane-1-sulfonic acid;trifluoromethanesulfonate
SMILESC[n+]1ccn(CCCS(=O)(=O)O)c1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C7H12N2O3S.CHF3O3S/c1-8-4-5-9(7-8)3-2-6-13(10,11)12;2-1(3,4)8(5,6)7/h4-5,7H,2-3,6H2,1H3;(H,5,6,7)
InChIKeyXIWKENVSLMBGFD-UHFFFAOYSA-N
XLogP-0.36
TPSA120.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.33
LogP ≤ 5-0.36
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 3-(3-methylimidazol-3-ium-1-yl)propane-1-sulfonic acid;trifluoromethanesulfonate?
The IUPAC name of 3-(3-methylimidazol-3-ium-1-yl)propane-1-sulfonic acid;trifluoromethanesulfonate (CID 11291170) is 3-(3-methylimidazol-3-ium-1-yl)propane-1-sulfonic acid;trifluoromethanesulfonate.
What is the SMILES notation for 3-(3-methylimidazol-3-ium-1-yl)propane-1-sulfonic acid;trifluoromethanesulfonate?
The canonical SMILES for 3-(3-methylimidazol-3-ium-1-yl)propane-1-sulfonic acid;trifluoromethanesulfonate is C[n+]1ccn(CCCS(=O)(=O)O)c1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 3-(3-methylimidazol-3-ium-1-yl)propane-1-sulfonic acid;trifluoromethanesulfonate?
The InChIKey is XIWKENVSLMBGFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2O3S.CHF3O3S/c1-8-4-5-9(7-8)3-2-6-13(10,11)12;2-1(3,4)8(5,6)7/h4-5,7H,2-3,6H2,1H3;(H,5,6,7).
What are the key properties of 3-(3-methylimidazol-3-ium-1-yl)propane-1-sulfonic acid;trifluoromethanesulfonate?
3-(3-methylimidazol-3-ium-1-yl)propane-1-sulfonic acid;trifluoromethanesulfonate has a molecular weight of 354.33 g/mol, XLogP of -0.36, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylimidazol-3-ium-1-yl)propane-1-sulfonic acid;trifluoromethanesulfonate is sourced from PubChem (CID 11291170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).