3-(4-ethenylpyridin-1-ium-1-yl)-2-hydroxypropane-1-sulfonic acid

C10H14NO4S+ — CID 146220299

IUPAC3-(4-ethenylpyridin-1-ium-1-yl)-2-hydroxypropane-1-sulfonic acid
SMILESC=Cc1cc[n+](CC(O)CS(=O)(=O)O)cc1
InChIInChI=1S/C10H13NO4S/c1-2-9-3-5-11(6-4-9)7-10(12)8-16(13,14)15/h2-6,10,12H,1,7-8H2/p+1
InChIKeyCOKRBJVKPKINFA-UHFFFAOYSA-O
MW244.29 g/mol
LogP-0.13
Rot. Bonds5

About 3-(4-ethenylpyridin-1-ium-1-yl)-2-hydroxypropane-1-sulfonic acid

3-(4-ethenylpyridin-1-ium-1-yl)-2-hydroxypropane-1-sulfonic acid (PubChem CID 146220299) has the molecular formula C10H14NO4S+ and a molecular weight of 244.29 g/mol. Its IUPAC name is 3-(4-ethenylpyridin-1-ium-1-yl)-2-hydroxypropane-1-sulfonic acid.

Molecular Properties

Compound Name3-(4-ethenylpyridin-1-ium-1-yl)-2-hydroxypropane-1-sulfonic acid
PubChem CID146220299
Molecular FormulaC10H14NO4S+
Molecular Weight244.29 g/mol
Exact Mass244.06
IUPAC Name3-(4-ethenylpyridin-1-ium-1-yl)-2-hydroxypropane-1-sulfonic acid
SMILESC=Cc1cc[n+](CC(O)CS(=O)(=O)O)cc1
InChIInChI=1S/C10H13NO4S/c1-2-9-3-5-11(6-4-9)7-10(12)8-16(13,14)15/h2-6,10,12H,1,7-8H2/p+1
InChIKeyCOKRBJVKPKINFA-UHFFFAOYSA-O
XLogP-0.13
TPSA78.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 5-0.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(4-ethenylpyridin-1-ium-1-yl)-2-hydroxypropane-1-sulfonic acid?
The IUPAC name of 3-(4-ethenylpyridin-1-ium-1-yl)-2-hydroxypropane-1-sulfonic acid (CID 146220299) is 3-(4-ethenylpyridin-1-ium-1-yl)-2-hydroxypropane-1-sulfonic acid.
What is the SMILES notation for 3-(4-ethenylpyridin-1-ium-1-yl)-2-hydroxypropane-1-sulfonic acid?
The canonical SMILES for 3-(4-ethenylpyridin-1-ium-1-yl)-2-hydroxypropane-1-sulfonic acid is C=Cc1cc[n+](CC(O)CS(=O)(=O)O)cc1.
What is the InChIKey of 3-(4-ethenylpyridin-1-ium-1-yl)-2-hydroxypropane-1-sulfonic acid?
The InChIKey is COKRBJVKPKINFA-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H13NO4S/c1-2-9-3-5-11(6-4-9)7-10(12)8-16(13,14)15/h2-6,10,12H,1,7-8H2/p+1.
What are the key properties of 3-(4-ethenylpyridin-1-ium-1-yl)-2-hydroxypropane-1-sulfonic acid?
3-(4-ethenylpyridin-1-ium-1-yl)-2-hydroxypropane-1-sulfonic acid has a molecular weight of 244.29 g/mol, XLogP of -0.13, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethenylpyridin-1-ium-1-yl)-2-hydroxypropane-1-sulfonic acid is sourced from PubChem (CID 146220299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).