3-(3-propyl-1H-imidazol-3-ium-2-yl)propane-1-sulfonic acid;2,2,2-trifluoroacetate

C11H17F3N2O5S — CID 141264953

IUPAC3-(3-propyl-1H-imidazol-3-ium-2-yl)propane-1-sulfonic acid;2,2,2-trifluoroacetate
SMILESCCC[n+]1cc[nH]c1CCCS(=O)(=O)O.O=C([O-])C(F)(F)F
InChIInChI=1S/C9H16N2O3S.C2HF3O2/c1-2-6-11-7-5-10-9(11)4-3-8-15(12,13)14;3-2(4,5)1(6)7/h5,7H,2-4,6,8H2,1H3,(H,12,13,14);(H,6,7)
InChIKeyATKGXFXQYPQOHK-UHFFFAOYSA-N
MW346.33 g/mol
LogP-0.17
Rot. Bonds6

About 3-(3-propyl-1H-imidazol-3-ium-2-yl)propane-1-sulfonic acid;2,2,2-trifluoroacetate

3-(3-propyl-1H-imidazol-3-ium-2-yl)propane-1-sulfonic acid;2,2,2-trifluoroacetate (PubChem CID 141264953) has the molecular formula C11H17F3N2O5S and a molecular weight of 346.33 g/mol. Its IUPAC name is 3-(3-propyl-1H-imidazol-3-ium-2-yl)propane-1-sulfonic acid;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name3-(3-propyl-1H-imidazol-3-ium-2-yl)propane-1-sulfonic acid;2,2,2-trifluoroacetate
PubChem CID141264953
Molecular FormulaC11H17F3N2O5S
Molecular Weight346.33 g/mol
Exact Mass346.08
IUPAC Name3-(3-propyl-1H-imidazol-3-ium-2-yl)propane-1-sulfonic acid;2,2,2-trifluoroacetate
SMILESCCC[n+]1cc[nH]c1CCCS(=O)(=O)O.O=C([O-])C(F)(F)F
InChIInChI=1S/C9H16N2O3S.C2HF3O2/c1-2-6-11-7-5-10-9(11)4-3-8-15(12,13)14;3-2(4,5)1(6)7/h5,7H,2-4,6,8H2,1H3,(H,12,13,14);(H,6,7)
InChIKeyATKGXFXQYPQOHK-UHFFFAOYSA-N
XLogP-0.17
TPSA114.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.33
LogP ≤ 5-0.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-propyl-1H-imidazol-3-ium-2-yl)propane-1-sulfonic acid;2,2,2-trifluoroacetate?
The IUPAC name of 3-(3-propyl-1H-imidazol-3-ium-2-yl)propane-1-sulfonic acid;2,2,2-trifluoroacetate (CID 141264953) is 3-(3-propyl-1H-imidazol-3-ium-2-yl)propane-1-sulfonic acid;2,2,2-trifluoroacetate.
What is the SMILES notation for 3-(3-propyl-1H-imidazol-3-ium-2-yl)propane-1-sulfonic acid;2,2,2-trifluoroacetate?
The canonical SMILES for 3-(3-propyl-1H-imidazol-3-ium-2-yl)propane-1-sulfonic acid;2,2,2-trifluoroacetate is CCC[n+]1cc[nH]c1CCCS(=O)(=O)O.O=C([O-])C(F)(F)F.
What is the InChIKey of 3-(3-propyl-1H-imidazol-3-ium-2-yl)propane-1-sulfonic acid;2,2,2-trifluoroacetate?
The InChIKey is ATKGXFXQYPQOHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O3S.C2HF3O2/c1-2-6-11-7-5-10-9(11)4-3-8-15(12,13)14;3-2(4,5)1(6)7/h5,7H,2-4,6,8H2,1H3,(H,12,13,14);(H,6,7).
What are the key properties of 3-(3-propyl-1H-imidazol-3-ium-2-yl)propane-1-sulfonic acid;2,2,2-trifluoroacetate?
3-(3-propyl-1H-imidazol-3-ium-2-yl)propane-1-sulfonic acid;2,2,2-trifluoroacetate has a molecular weight of 346.33 g/mol, XLogP of -0.17, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-propyl-1H-imidazol-3-ium-2-yl)propane-1-sulfonic acid;2,2,2-trifluoroacetate is sourced from PubChem (CID 141264953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).