3-methyl-1H-imidazol-3-ium;propane-1-sulfonic acid;2,2,2-trifluoroacetate

C9H15F3N2O5S — CID 172825538

IUPAC3-methyl-1H-imidazol-3-ium;propane-1-sulfonic acid;2,2,2-trifluoroacetate
SMILESCCCS(=O)(=O)O.C[n+]1cc[nH]c1.O=C([O-])C(F)(F)F
InChIInChI=1S/C4H6N2.C3H8O3S.C2HF3O2/c1-6-3-2-5-4-6;1-2-3-7(4,5)6;3-2(4,5)1(6)7/h2-4H,1H3;2-3H2,1H3,(H,4,5,6);(H,6,7)
InChIKeyUUSSGIAJLMZDMD-UHFFFAOYSA-N
MW320.29 g/mol
LogP-0.58
Rot. Bonds2

About 3-methyl-1H-imidazol-3-ium;propane-1-sulfonic acid;2,2,2-trifluoroacetate

3-methyl-1H-imidazol-3-ium;propane-1-sulfonic acid;2,2,2-trifluoroacetate (PubChem CID 172825538) has the molecular formula C9H15F3N2O5S and a molecular weight of 320.29 g/mol. Its IUPAC name is 3-methyl-1H-imidazol-3-ium;propane-1-sulfonic acid;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name3-methyl-1H-imidazol-3-ium;propane-1-sulfonic acid;2,2,2-trifluoroacetate
PubChem CID172825538
Molecular FormulaC9H15F3N2O5S
Molecular Weight320.29 g/mol
Exact Mass320.07
IUPAC Name3-methyl-1H-imidazol-3-ium;propane-1-sulfonic acid;2,2,2-trifluoroacetate
SMILESCCCS(=O)(=O)O.C[n+]1cc[nH]c1.O=C([O-])C(F)(F)F
InChIInChI=1S/C4H6N2.C3H8O3S.C2HF3O2/c1-6-3-2-5-4-6;1-2-3-7(4,5)6;3-2(4,5)1(6)7/h2-4H,1H3;2-3H2,1H3,(H,4,5,6);(H,6,7)
InChIKeyUUSSGIAJLMZDMD-UHFFFAOYSA-N
XLogP-0.58
TPSA114.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.29
LogP ≤ 5-0.58
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'}

Analyze 3-methyl-1H-imidazol-3-ium;propane-1-sulfonic acid;2,2,2-trifluoroacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1H-imidazol-3-ium;propane-1-sulfonic acid;2,2,2-trifluoroacetate?
The IUPAC name of 3-methyl-1H-imidazol-3-ium;propane-1-sulfonic acid;2,2,2-trifluoroacetate (CID 172825538) is 3-methyl-1H-imidazol-3-ium;propane-1-sulfonic acid;2,2,2-trifluoroacetate.
What is the SMILES notation for 3-methyl-1H-imidazol-3-ium;propane-1-sulfonic acid;2,2,2-trifluoroacetate?
The canonical SMILES for 3-methyl-1H-imidazol-3-ium;propane-1-sulfonic acid;2,2,2-trifluoroacetate is CCCS(=O)(=O)O.C[n+]1cc[nH]c1.O=C([O-])C(F)(F)F.
What is the InChIKey of 3-methyl-1H-imidazol-3-ium;propane-1-sulfonic acid;2,2,2-trifluoroacetate?
The InChIKey is UUSSGIAJLMZDMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6N2.C3H8O3S.C2HF3O2/c1-6-3-2-5-4-6;1-2-3-7(4,5)6;3-2(4,5)1(6)7/h2-4H,1H3;2-3H2,1H3,(H,4,5,6);(H,6,7).
What are the key properties of 3-methyl-1H-imidazol-3-ium;propane-1-sulfonic acid;2,2,2-trifluoroacetate?
3-methyl-1H-imidazol-3-ium;propane-1-sulfonic acid;2,2,2-trifluoroacetate has a molecular weight of 320.29 g/mol, XLogP of -0.58, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1H-imidazol-3-ium;propane-1-sulfonic acid;2,2,2-trifluoroacetate is sourced from PubChem (CID 172825538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).