3-(3-ethenylimidazol-1-ium-1-yl)propane-1-sulfonate

C8H12N2O3S — CID 59435292

IUPAC3-(3-ethenylimidazol-1-ium-1-yl)propane-1-sulfonate
SMILESC=Cn1cc[n+](CCCS(=O)(=O)[O-])c1
InChIInChI=1S/C8H12N2O3S/c1-2-9-5-6-10(8-9)4-3-7-14(11,12)13/h2,5-6,8H,1,3-4,7H2
InChIKeyNUYSYBDIPXEBHS-UHFFFAOYSA-N
MW216.26 g/mol
LogP-0.19
Rot. Bonds5

About 3-(3-ethenylimidazol-1-ium-1-yl)propane-1-sulfonate

3-(3-ethenylimidazol-1-ium-1-yl)propane-1-sulfonate (PubChem CID 59435292) has the molecular formula C8H12N2O3S and a molecular weight of 216.26 g/mol. Its IUPAC name is 3-(3-ethenylimidazol-1-ium-1-yl)propane-1-sulfonate.

Molecular Properties

Compound Name3-(3-ethenylimidazol-1-ium-1-yl)propane-1-sulfonate
PubChem CID59435292
Molecular FormulaC8H12N2O3S
Molecular Weight216.26 g/mol
Exact Mass216.06
IUPAC Name3-(3-ethenylimidazol-1-ium-1-yl)propane-1-sulfonate
SMILESC=Cn1cc[n+](CCCS(=O)(=O)[O-])c1
InChIInChI=1S/C8H12N2O3S/c1-2-9-5-6-10(8-9)4-3-7-14(11,12)13/h2,5-6,8H,1,3-4,7H2
InChIKeyNUYSYBDIPXEBHS-UHFFFAOYSA-N
XLogP-0.19
TPSA66.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.26
LogP ≤ 5-0.19
H-Bond Donors ≤ 50
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-ethenylimidazol-1-ium-1-yl)propane-1-sulfonate?
The IUPAC name of 3-(3-ethenylimidazol-1-ium-1-yl)propane-1-sulfonate (CID 59435292) is 3-(3-ethenylimidazol-1-ium-1-yl)propane-1-sulfonate.
What is the SMILES notation for 3-(3-ethenylimidazol-1-ium-1-yl)propane-1-sulfonate?
The canonical SMILES for 3-(3-ethenylimidazol-1-ium-1-yl)propane-1-sulfonate is C=Cn1cc[n+](CCCS(=O)(=O)[O-])c1.
What is the InChIKey of 3-(3-ethenylimidazol-1-ium-1-yl)propane-1-sulfonate?
The InChIKey is NUYSYBDIPXEBHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O3S/c1-2-9-5-6-10(8-9)4-3-7-14(11,12)13/h2,5-6,8H,1,3-4,7H2.
What are the key properties of 3-(3-ethenylimidazol-1-ium-1-yl)propane-1-sulfonate?
3-(3-ethenylimidazol-1-ium-1-yl)propane-1-sulfonate has a molecular weight of 216.26 g/mol, XLogP of -0.19, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethenylimidazol-1-ium-1-yl)propane-1-sulfonate is sourced from PubChem (CID 59435292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).