3-(3-methylimidazol-3-ium-1-yl)propane-1-sulfonic acid acetate

C9H16N2O5S — CID 156648816

IUPAC3-(3-methylimidazol-3-ium-1-yl)propane-1-sulfonic acid acetate
SMILESCC(=O)[O-].C[n+]1ccn(CCCS(=O)(=O)O)c1
InChIInChI=1S/C7H12N2O3S.C2H4O2/c1-8-4-5-9(7-8)3-2-6-13(10,11)12;1-2(3)4/h4-5,7H,2-3,6H2,1H3;1H3,(H,3,4)
InChIKeyFOWUSRQETMIQIH-UHFFFAOYSA-N
MW264.30 g/mol
LogP-1.65
Rot. Bonds4

About 3-(3-methylimidazol-3-ium-1-yl)propane-1-sulfonic acid acetate

3-(3-methylimidazol-3-ium-1-yl)propane-1-sulfonic acid acetate (PubChem CID 156648816) has the molecular formula C9H16N2O5S and a molecular weight of 264.30 g/mol. Its IUPAC name is 3-(3-methylimidazol-3-ium-1-yl)propane-1-sulfonic acid acetate.

Molecular Properties

Compound Name3-(3-methylimidazol-3-ium-1-yl)propane-1-sulfonic acid acetate
PubChem CID156648816
Molecular FormulaC9H16N2O5S
Molecular Weight264.30 g/mol
Exact Mass264.08
IUPAC Name3-(3-methylimidazol-3-ium-1-yl)propane-1-sulfonic acid acetate
SMILESCC(=O)[O-].C[n+]1ccn(CCCS(=O)(=O)O)c1
InChIInChI=1S/C7H12N2O3S.C2H4O2/c1-8-4-5-9(7-8)3-2-6-13(10,11)12;1-2(3)4/h4-5,7H,2-3,6H2,1H3;1H3,(H,3,4)
InChIKeyFOWUSRQETMIQIH-UHFFFAOYSA-N
XLogP-1.65
TPSA103.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.30
LogP ≤ 5-1.65
H-Bond Donors ≤ 51
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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Related Compounds

1-Butyl-3-methylimidazolium methanesulfonate
CID 11492381
1-(4-Sulfobutyl)-3-methylimidazolium hydrogen sulfate
CID 11290044
4-(3-Butyl-1-imidazolio)-1-butanesulfonic acid triflate
CID 11475374
1-Butyl-3-methylimidazolium Acetate
CID 15953398
6-Imidazol-1-ylhexane-1-sulfonic acid
CID 12870535
4-(3-Methylimidazol-3-ium-1-yl)butane-1-sulfonic acid
CID 11290045
1-Propylsulfonic-3-methylimidazolium trifluoromethanesulfonate
CID 11291170
1-Sulfobutyl-3-methylimidazolium trifluoromethansulfonate
CID 11451467
1-Sulfobutyl-3-methylimidazolium trifluoromethanesulfonate
CID 129831022
3-[3-(3-Sulfopropyl)imidazol-3-ium-1-yl]propane-1-sulfonic acid;trifluoromethanesulfonate
CID 66554440
1-(4-Sulfobutyl)-3-vinylimidazolium trifluoromethanesulfonate
CID 129862663
(3-Butyl-1-imidazolio)-1-butanesulfonic acid triflate
CID 175639934

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylimidazol-3-ium-1-yl)propane-1-sulfonic acid acetate?
The IUPAC name of 3-(3-methylimidazol-3-ium-1-yl)propane-1-sulfonic acid acetate (CID 156648816) is 3-(3-methylimidazol-3-ium-1-yl)propane-1-sulfonic acid acetate.
What is the SMILES notation for 3-(3-methylimidazol-3-ium-1-yl)propane-1-sulfonic acid acetate?
The canonical SMILES for 3-(3-methylimidazol-3-ium-1-yl)propane-1-sulfonic acid acetate is CC(=O)[O-].C[n+]1ccn(CCCS(=O)(=O)O)c1.
What is the InChIKey of 3-(3-methylimidazol-3-ium-1-yl)propane-1-sulfonic acid acetate?
The InChIKey is FOWUSRQETMIQIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2O3S.C2H4O2/c1-8-4-5-9(7-8)3-2-6-13(10,11)12;1-2(3)4/h4-5,7H,2-3,6H2,1H3;1H3,(H,3,4).
What are the key properties of 3-(3-methylimidazol-3-ium-1-yl)propane-1-sulfonic acid acetate?
3-(3-methylimidazol-3-ium-1-yl)propane-1-sulfonic acid acetate has a molecular weight of 264.30 g/mol, XLogP of -1.65, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylimidazol-3-ium-1-yl)propane-1-sulfonic acid acetate is sourced from PubChem (CID 156648816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).