3-[3-(3-sulfopropyl)imidazol-3-ium-1-yl]propane-1-sulfonic acid;trifluoromethanesulfonate

C10H17F3N2O9S3 — CID 66554440

IUPAC3-[3-(3-sulfopropyl)imidazol-3-ium-1-yl]propane-1-sulfonic acid;trifluoromethanesulfonate
SMILESO=S(=O)(O)CCCn1cc[n+](CCCS(=O)(=O)O)c1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C9H16N2O6S2.CHF3O3S/c12-18(13,14)7-1-3-10-5-6-11(9-10)4-2-8-19(15,16)17;2-1(3,4)8(5,6)7/h5-6,9H,1-4,7-8H2,(H-,12,13,14,15,16,17);(H,5,6,7)
InChIKeyIXXUKYCFTKAQPS-UHFFFAOYSA-N
MW462.45 g/mol
LogP-0.62
Rot. Bonds8

About 3-[3-(3-sulfopropyl)imidazol-3-ium-1-yl]propane-1-sulfonic acid;trifluoromethanesulfonate

3-[3-(3-sulfopropyl)imidazol-3-ium-1-yl]propane-1-sulfonic acid;trifluoromethanesulfonate (PubChem CID 66554440) has the molecular formula C10H17F3N2O9S3 and a molecular weight of 462.45 g/mol. Its IUPAC name is 3-[3-(3-sulfopropyl)imidazol-3-ium-1-yl]propane-1-sulfonic acid;trifluoromethanesulfonate.

Molecular Properties

Compound Name3-[3-(3-sulfopropyl)imidazol-3-ium-1-yl]propane-1-sulfonic acid;trifluoromethanesulfonate
PubChem CID66554440
Molecular FormulaC10H17F3N2O9S3
Molecular Weight462.45 g/mol
Exact Mass462.00
IUPAC Name3-[3-(3-sulfopropyl)imidazol-3-ium-1-yl]propane-1-sulfonic acid;trifluoromethanesulfonate
SMILESO=S(=O)(O)CCCn1cc[n+](CCCS(=O)(=O)O)c1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C9H16N2O6S2.CHF3O3S/c12-18(13,14)7-1-3-10-5-6-11(9-10)4-2-8-19(15,16)17;2-1(3,4)8(5,6)7/h5-6,9H,1-4,7-8H2,(H-,12,13,14,15,16,17);(H,5,6,7)
InChIKeyIXXUKYCFTKAQPS-UHFFFAOYSA-N
XLogP-0.62
TPSA174.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.45
LogP ≤ 5-0.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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Related Compounds

1,2-Dimethyl-3-propylimidazolium bis(trifluoromethylsulfonyl)imide
CID 11750474
1-Hexyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide
CID 10411334
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-Butyl-3-methylimidazolium trifluoromethanesulfonate
CID 2734246
1-Hexyl-3-methylimidazolium Trifluoromethanesulfonate
CID 2734247
1-Butyl-2,3-dimethylimidazolium Trifluoromethanesulfonate
CID 2734250
1-Methyl-3-propylimidazolium Bis(trifluoromethanesulfonyl)imide
CID 12040508
1-Butyl-3-methylimidazolium methanesulfonate
CID 11492381

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-sulfopropyl)imidazol-3-ium-1-yl]propane-1-sulfonic acid;trifluoromethanesulfonate?
The IUPAC name of 3-[3-(3-sulfopropyl)imidazol-3-ium-1-yl]propane-1-sulfonic acid;trifluoromethanesulfonate (CID 66554440) is 3-[3-(3-sulfopropyl)imidazol-3-ium-1-yl]propane-1-sulfonic acid;trifluoromethanesulfonate.
What is the SMILES notation for 3-[3-(3-sulfopropyl)imidazol-3-ium-1-yl]propane-1-sulfonic acid;trifluoromethanesulfonate?
The canonical SMILES for 3-[3-(3-sulfopropyl)imidazol-3-ium-1-yl]propane-1-sulfonic acid;trifluoromethanesulfonate is O=S(=O)(O)CCCn1cc[n+](CCCS(=O)(=O)O)c1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 3-[3-(3-sulfopropyl)imidazol-3-ium-1-yl]propane-1-sulfonic acid;trifluoromethanesulfonate?
The InChIKey is IXXUKYCFTKAQPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O6S2.CHF3O3S/c12-18(13,14)7-1-3-10-5-6-11(9-10)4-2-8-19(15,16)17;2-1(3,4)8(5,6)7/h5-6,9H,1-4,7-8H2,(H-,12,13,14,15,16,17);(H,5,6,7).
What are the key properties of 3-[3-(3-sulfopropyl)imidazol-3-ium-1-yl]propane-1-sulfonic acid;trifluoromethanesulfonate?
3-[3-(3-sulfopropyl)imidazol-3-ium-1-yl]propane-1-sulfonic acid;trifluoromethanesulfonate has a molecular weight of 462.45 g/mol, XLogP of -0.62, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-sulfopropyl)imidazol-3-ium-1-yl]propane-1-sulfonic acid;trifluoromethanesulfonate is sourced from PubChem (CID 66554440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).