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

C9H16N2O3S — CID 22013340

IUPAC3-(3-ethenyl-2-methyl-2H-imidazol-1-yl)propane-1-sulfonic acid
SMILESC=CN1C=CN(CCCS(=O)(=O)O)C1C
InChIInChI=1S/C9H16N2O3S/c1-3-10-6-7-11(9(10)2)5-4-8-15(12,13)14/h3,6-7,9H,1,4-5,8H2,2H3,(H,12,13,14)
InChIKeyLKFFVNVYBOWEMD-UHFFFAOYSA-N
MW232.30 g/mol
LogP0.84
Rot. Bonds5

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

3-(3-ethenyl-2-methyl-2H-imidazol-1-yl)propane-1-sulfonic acid (PubChem CID 22013340) has the molecular formula C9H16N2O3S and a molecular weight of 232.30 g/mol. Its IUPAC name is 3-(3-ethenyl-2-methyl-2H-imidazol-1-yl)propane-1-sulfonic acid.

Molecular Properties

Compound Name3-(3-ethenyl-2-methyl-2H-imidazol-1-yl)propane-1-sulfonic acid
PubChem CID22013340
Molecular FormulaC9H16N2O3S
Molecular Weight232.30 g/mol
Exact Mass232.09
IUPAC Name3-(3-ethenyl-2-methyl-2H-imidazol-1-yl)propane-1-sulfonic acid
SMILESC=CN1C=CN(CCCS(=O)(=O)O)C1C
InChIInChI=1S/C9H16N2O3S/c1-3-10-6-7-11(9(10)2)5-4-8-15(12,13)14/h3,6-7,9H,1,4-5,8H2,2H3,(H,12,13,14)
InChIKeyLKFFVNVYBOWEMD-UHFFFAOYSA-N
XLogP0.84
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.30
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-ethenyl-2-methyl-2H-imidazol-1-yl)propane-1-sulfonic acid?
The IUPAC name of 3-(3-ethenyl-2-methyl-2H-imidazol-1-yl)propane-1-sulfonic acid (CID 22013340) is 3-(3-ethenyl-2-methyl-2H-imidazol-1-yl)propane-1-sulfonic acid.
What is the SMILES notation for 3-(3-ethenyl-2-methyl-2H-imidazol-1-yl)propane-1-sulfonic acid?
The canonical SMILES for 3-(3-ethenyl-2-methyl-2H-imidazol-1-yl)propane-1-sulfonic acid is C=CN1C=CN(CCCS(=O)(=O)O)C1C.
What is the InChIKey of 3-(3-ethenyl-2-methyl-2H-imidazol-1-yl)propane-1-sulfonic acid?
The InChIKey is LKFFVNVYBOWEMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O3S/c1-3-10-6-7-11(9(10)2)5-4-8-15(12,13)14/h3,6-7,9H,1,4-5,8H2,2H3,(H,12,13,14).
What are the key properties of 3-(3-ethenyl-2-methyl-2H-imidazol-1-yl)propane-1-sulfonic acid?
3-(3-ethenyl-2-methyl-2H-imidazol-1-yl)propane-1-sulfonic acid has a molecular weight of 232.30 g/mol, XLogP of 0.84, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethenyl-2-methyl-2H-imidazol-1-yl)propane-1-sulfonic acid is sourced from PubChem (CID 22013340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).