3-[3-(2,2,2-trifluoroacetyl)imidazol-1-ium-1-yl]propane-1-sulfonate

C8H9F3N2O4S — CID 146345088

IUPAC3-[3-(2,2,2-trifluoroacetyl)imidazol-1-ium-1-yl]propane-1-sulfonate
SMILESO=C(n1cc[n+](CCCS(=O)(=O)[O-])c1)C(F)(F)F
InChIInChI=1S/C8H9F3N2O4S/c9-8(10,11)7(14)13-4-3-12(6-13)2-1-5-18(15,16)17/h3-4,6H,1-2,5H2
InChIKeyVPKBMYGGAANWFX-UHFFFAOYSA-N
MW286.23 g/mol
LogP-0.09
Rot. Bonds4

About 3-[3-(2,2,2-trifluoroacetyl)imidazol-1-ium-1-yl]propane-1-sulfonate

3-[3-(2,2,2-trifluoroacetyl)imidazol-1-ium-1-yl]propane-1-sulfonate (PubChem CID 146345088) has the molecular formula C8H9F3N2O4S and a molecular weight of 286.23 g/mol. Its IUPAC name is 3-[3-(2,2,2-trifluoroacetyl)imidazol-1-ium-1-yl]propane-1-sulfonate.

Molecular Properties

Compound Name3-[3-(2,2,2-trifluoroacetyl)imidazol-1-ium-1-yl]propane-1-sulfonate
PubChem CID146345088
Molecular FormulaC8H9F3N2O4S
Molecular Weight286.23 g/mol
Exact Mass286.02
IUPAC Name3-[3-(2,2,2-trifluoroacetyl)imidazol-1-ium-1-yl]propane-1-sulfonate
SMILESO=C(n1cc[n+](CCCS(=O)(=O)[O-])c1)C(F)(F)F
InChIInChI=1S/C8H9F3N2O4S/c9-8(10,11)7(14)13-4-3-12(6-13)2-1-5-18(15,16)17/h3-4,6H,1-2,5H2
InChIKeyVPKBMYGGAANWFX-UHFFFAOYSA-N
XLogP-0.09
TPSA83.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.23
LogP ≤ 5-0.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(2,2,2-trifluoroacetyl)imidazol-1-ium-1-yl]propane-1-sulfonate?
The IUPAC name of 3-[3-(2,2,2-trifluoroacetyl)imidazol-1-ium-1-yl]propane-1-sulfonate (CID 146345088) is 3-[3-(2,2,2-trifluoroacetyl)imidazol-1-ium-1-yl]propane-1-sulfonate.
What is the SMILES notation for 3-[3-(2,2,2-trifluoroacetyl)imidazol-1-ium-1-yl]propane-1-sulfonate?
The canonical SMILES for 3-[3-(2,2,2-trifluoroacetyl)imidazol-1-ium-1-yl]propane-1-sulfonate is O=C(n1cc[n+](CCCS(=O)(=O)[O-])c1)C(F)(F)F.
What is the InChIKey of 3-[3-(2,2,2-trifluoroacetyl)imidazol-1-ium-1-yl]propane-1-sulfonate?
The InChIKey is VPKBMYGGAANWFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N2O4S/c9-8(10,11)7(14)13-4-3-12(6-13)2-1-5-18(15,16)17/h3-4,6H,1-2,5H2.
What are the key properties of 3-[3-(2,2,2-trifluoroacetyl)imidazol-1-ium-1-yl]propane-1-sulfonate?
3-[3-(2,2,2-trifluoroacetyl)imidazol-1-ium-1-yl]propane-1-sulfonate has a molecular weight of 286.23 g/mol, XLogP of -0.09, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2,2,2-trifluoroacetyl)imidazol-1-ium-1-yl]propane-1-sulfonate is sourced from PubChem (CID 146345088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).