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

C9H15N2O3S+ — CID 87643029

IUPAC3-(2-prop-2-enyl-1H-imidazol-3-ium-3-yl)propane-1-sulfonic acid
SMILESC=CCc1[nH]cc[n+]1CCCS(=O)(=O)O
InChIInChI=1S/C9H14N2O3S/c1-2-4-9-10-5-7-11(9)6-3-8-15(12,13)14/h2,5,7H,1,3-4,6,8H2,(H,12,13,14)/p+1
InChIKeyPCQMJDZTKYFOKD-UHFFFAOYSA-O
MW231.30 g/mol
LogP0.31
Rot. Bonds6

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

3-(2-prop-2-enyl-1H-imidazol-3-ium-3-yl)propane-1-sulfonic acid (PubChem CID 87643029) has the molecular formula C9H15N2O3S+ and a molecular weight of 231.30 g/mol. Its IUPAC name is 3-(2-prop-2-enyl-1H-imidazol-3-ium-3-yl)propane-1-sulfonic acid.

Molecular Properties

Compound Name3-(2-prop-2-enyl-1H-imidazol-3-ium-3-yl)propane-1-sulfonic acid
PubChem CID87643029
Molecular FormulaC9H15N2O3S+
Molecular Weight231.30 g/mol
Exact Mass231.08
IUPAC Name3-(2-prop-2-enyl-1H-imidazol-3-ium-3-yl)propane-1-sulfonic acid
SMILESC=CCc1[nH]cc[n+]1CCCS(=O)(=O)O
InChIInChI=1S/C9H14N2O3S/c1-2-4-9-10-5-7-11(9)6-3-8-15(12,13)14/h2,5,7H,1,3-4,6,8H2,(H,12,13,14)/p+1
InChIKeyPCQMJDZTKYFOKD-UHFFFAOYSA-O
XLogP0.31
TPSA74.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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-prop-2-enyl-1H-imidazol-3-ium-3-yl)propane-1-sulfonic acid?
The IUPAC name of 3-(2-prop-2-enyl-1H-imidazol-3-ium-3-yl)propane-1-sulfonic acid (CID 87643029) is 3-(2-prop-2-enyl-1H-imidazol-3-ium-3-yl)propane-1-sulfonic acid.
What is the SMILES notation for 3-(2-prop-2-enyl-1H-imidazol-3-ium-3-yl)propane-1-sulfonic acid?
The canonical SMILES for 3-(2-prop-2-enyl-1H-imidazol-3-ium-3-yl)propane-1-sulfonic acid is C=CCc1[nH]cc[n+]1CCCS(=O)(=O)O.
What is the InChIKey of 3-(2-prop-2-enyl-1H-imidazol-3-ium-3-yl)propane-1-sulfonic acid?
The InChIKey is PCQMJDZTKYFOKD-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H14N2O3S/c1-2-4-9-10-5-7-11(9)6-3-8-15(12,13)14/h2,5,7H,1,3-4,6,8H2,(H,12,13,14)/p+1.
What are the key properties of 3-(2-prop-2-enyl-1H-imidazol-3-ium-3-yl)propane-1-sulfonic acid?
3-(2-prop-2-enyl-1H-imidazol-3-ium-3-yl)propane-1-sulfonic acid has a molecular weight of 231.30 g/mol, XLogP of 0.31, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-prop-2-enyl-1H-imidazol-3-ium-3-yl)propane-1-sulfonic acid is sourced from PubChem (CID 87643029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).