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

C9H13F3N2O5S — CID 169086123

IUPAC3-(3-methyl-1H-imidazol-3-ium-2-yl)propane-1-sulfonic acid;2,2,2-trifluoroacetate
SMILESC[n+]1cc[nH]c1CCCS(=O)(=O)O.O=C([O-])C(F)(F)F
InChIInChI=1S/C7H12N2O3S.C2HF3O2/c1-9-5-4-8-7(9)3-2-6-13(10,11)12;3-2(4,5)1(6)7/h4-5H,2-3,6H2,1H3,(H,10,11,12);(H,6,7)
InChIKeyLCPNZFMOUQQMEX-UHFFFAOYSA-N
MW318.27 g/mol
LogP-1.04
Rot. Bonds4

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

3-(3-methyl-1H-imidazol-3-ium-2-yl)propane-1-sulfonic acid;2,2,2-trifluoroacetate (PubChem CID 169086123) has the molecular formula C9H13F3N2O5S and a molecular weight of 318.27 g/mol. Its IUPAC name is 3-(3-methyl-1H-imidazol-3-ium-2-yl)propane-1-sulfonic acid;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name3-(3-methyl-1H-imidazol-3-ium-2-yl)propane-1-sulfonic acid;2,2,2-trifluoroacetate
PubChem CID169086123
Molecular FormulaC9H13F3N2O5S
Molecular Weight318.27 g/mol
Exact Mass318.05
IUPAC Name3-(3-methyl-1H-imidazol-3-ium-2-yl)propane-1-sulfonic acid;2,2,2-trifluoroacetate
SMILESC[n+]1cc[nH]c1CCCS(=O)(=O)O.O=C([O-])C(F)(F)F
InChIInChI=1S/C7H12N2O3S.C2HF3O2/c1-9-5-4-8-7(9)3-2-6-13(10,11)12;3-2(4,5)1(6)7/h4-5H,2-3,6H2,1H3,(H,10,11,12);(H,6,7)
InChIKeyLCPNZFMOUQQMEX-UHFFFAOYSA-N
XLogP-1.04
TPSA114.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.27
LogP ≤ 5-1.04
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-methyl-1H-imidazol-3-ium-2-yl)propane-1-sulfonic acid;2,2,2-trifluoroacetate?
The IUPAC name of 3-(3-methyl-1H-imidazol-3-ium-2-yl)propane-1-sulfonic acid;2,2,2-trifluoroacetate (CID 169086123) is 3-(3-methyl-1H-imidazol-3-ium-2-yl)propane-1-sulfonic acid;2,2,2-trifluoroacetate.
What is the SMILES notation for 3-(3-methyl-1H-imidazol-3-ium-2-yl)propane-1-sulfonic acid;2,2,2-trifluoroacetate?
The canonical SMILES for 3-(3-methyl-1H-imidazol-3-ium-2-yl)propane-1-sulfonic acid;2,2,2-trifluoroacetate is C[n+]1cc[nH]c1CCCS(=O)(=O)O.O=C([O-])C(F)(F)F.
What is the InChIKey of 3-(3-methyl-1H-imidazol-3-ium-2-yl)propane-1-sulfonic acid;2,2,2-trifluoroacetate?
The InChIKey is LCPNZFMOUQQMEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2O3S.C2HF3O2/c1-9-5-4-8-7(9)3-2-6-13(10,11)12;3-2(4,5)1(6)7/h4-5H,2-3,6H2,1H3,(H,10,11,12);(H,6,7).
What are the key properties of 3-(3-methyl-1H-imidazol-3-ium-2-yl)propane-1-sulfonic acid;2,2,2-trifluoroacetate?
3-(3-methyl-1H-imidazol-3-ium-2-yl)propane-1-sulfonic acid;2,2,2-trifluoroacetate has a molecular weight of 318.27 g/mol, XLogP of -1.04, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methyl-1H-imidazol-3-ium-2-yl)propane-1-sulfonic acid;2,2,2-trifluoroacetate is sourced from PubChem (CID 169086123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).