3-(2-ethenyl-1H-imidazol-3-ium-3-yl)propane-1-sulfonic acid

C8H13N2O3S+ — CID 18941625

IUPAC3-(2-ethenyl-1H-imidazol-3-ium-3-yl)propane-1-sulfonic acid
SMILESC=Cc1[nH]cc[n+]1CCCS(=O)(=O)O
InChIInChI=1S/C8H12N2O3S/c1-2-8-9-4-6-10(8)5-3-7-14(11,12)13/h2,4,6H,1,3,5,7H2,(H,11,12,13)/p+1
InChIKeyKABCTXFLVPNDOD-UHFFFAOYSA-O
MW217.27 g/mol
LogP0.22
Rot. Bonds5

About 3-(2-ethenyl-1H-imidazol-3-ium-3-yl)propane-1-sulfonic acid

3-(2-ethenyl-1H-imidazol-3-ium-3-yl)propane-1-sulfonic acid (PubChem CID 18941625) has the molecular formula C8H13N2O3S+ and a molecular weight of 217.27 g/mol. Its IUPAC name is 3-(2-ethenyl-1H-imidazol-3-ium-3-yl)propane-1-sulfonic acid.

Molecular Properties

Compound Name3-(2-ethenyl-1H-imidazol-3-ium-3-yl)propane-1-sulfonic acid
PubChem CID18941625
Molecular FormulaC8H13N2O3S+
Molecular Weight217.27 g/mol
Exact Mass217.06
IUPAC Name3-(2-ethenyl-1H-imidazol-3-ium-3-yl)propane-1-sulfonic acid
SMILESC=Cc1[nH]cc[n+]1CCCS(=O)(=O)O
InChIInChI=1S/C8H12N2O3S/c1-2-8-9-4-6-10(8)5-3-7-14(11,12)13/h2,4,6H,1,3,5,7H2,(H,11,12,13)/p+1
InChIKeyKABCTXFLVPNDOD-UHFFFAOYSA-O
XLogP0.22
TPSA74.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 50.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-(2-ethenyl-1H-imidazol-3-ium-3-yl)propane-1-sulfonic acid?
The IUPAC name of 3-(2-ethenyl-1H-imidazol-3-ium-3-yl)propane-1-sulfonic acid (CID 18941625) is 3-(2-ethenyl-1H-imidazol-3-ium-3-yl)propane-1-sulfonic acid.
What is the SMILES notation for 3-(2-ethenyl-1H-imidazol-3-ium-3-yl)propane-1-sulfonic acid?
The canonical SMILES for 3-(2-ethenyl-1H-imidazol-3-ium-3-yl)propane-1-sulfonic acid is C=Cc1[nH]cc[n+]1CCCS(=O)(=O)O.
What is the InChIKey of 3-(2-ethenyl-1H-imidazol-3-ium-3-yl)propane-1-sulfonic acid?
The InChIKey is KABCTXFLVPNDOD-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H12N2O3S/c1-2-8-9-4-6-10(8)5-3-7-14(11,12)13/h2,4,6H,1,3,5,7H2,(H,11,12,13)/p+1.
What are the key properties of 3-(2-ethenyl-1H-imidazol-3-ium-3-yl)propane-1-sulfonic acid?
3-(2-ethenyl-1H-imidazol-3-ium-3-yl)propane-1-sulfonic acid has a molecular weight of 217.27 g/mol, XLogP of 0.22, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethenyl-1H-imidazol-3-ium-3-yl)propane-1-sulfonic acid is sourced from PubChem (CID 18941625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).