3-(1-ethenylpyridin-1-ium-2-yl)propane-1-sulfonate

C10H13NO3S — CID 172721554

IUPAC3-(1-ethenylpyridin-1-ium-2-yl)propane-1-sulfonate
SMILESC=C[n+]1ccccc1CCCS(=O)(=O)[O-]
InChIInChI=1S/C10H13NO3S/c1-2-11-8-4-3-6-10(11)7-5-9-15(12,13)14/h2-4,6,8H,1,5,7,9H2
InChIKeyGOTNQXMTOQSRSR-UHFFFAOYSA-N
MW227.28 g/mol
LogP0.55
Rot. Bonds5

About 3-(1-ethenylpyridin-1-ium-2-yl)propane-1-sulfonate

3-(1-ethenylpyridin-1-ium-2-yl)propane-1-sulfonate (PubChem CID 172721554) has the molecular formula C10H13NO3S and a molecular weight of 227.28 g/mol. Its IUPAC name is 3-(1-ethenylpyridin-1-ium-2-yl)propane-1-sulfonate.

Molecular Properties

Compound Name3-(1-ethenylpyridin-1-ium-2-yl)propane-1-sulfonate
PubChem CID172721554
Molecular FormulaC10H13NO3S
Molecular Weight227.28 g/mol
Exact Mass227.06
IUPAC Name3-(1-ethenylpyridin-1-ium-2-yl)propane-1-sulfonate
SMILESC=C[n+]1ccccc1CCCS(=O)(=O)[O-]
InChIInChI=1S/C10H13NO3S/c1-2-11-8-4-3-6-10(11)7-5-9-15(12,13)14/h2-4,6,8H,1,5,7,9H2
InChIKeyGOTNQXMTOQSRSR-UHFFFAOYSA-N
XLogP0.55
TPSA61.08 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.28
LogP ≤ 50.55
H-Bond Donors ≤ 50
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-(1-ethenylpyridin-1-ium-2-yl)propane-1-sulfonate?
The IUPAC name of 3-(1-ethenylpyridin-1-ium-2-yl)propane-1-sulfonate (CID 172721554) is 3-(1-ethenylpyridin-1-ium-2-yl)propane-1-sulfonate.
What is the SMILES notation for 3-(1-ethenylpyridin-1-ium-2-yl)propane-1-sulfonate?
The canonical SMILES for 3-(1-ethenylpyridin-1-ium-2-yl)propane-1-sulfonate is C=C[n+]1ccccc1CCCS(=O)(=O)[O-].
What is the InChIKey of 3-(1-ethenylpyridin-1-ium-2-yl)propane-1-sulfonate?
The InChIKey is GOTNQXMTOQSRSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO3S/c1-2-11-8-4-3-6-10(11)7-5-9-15(12,13)14/h2-4,6,8H,1,5,7,9H2.
What are the key properties of 3-(1-ethenylpyridin-1-ium-2-yl)propane-1-sulfonate?
3-(1-ethenylpyridin-1-ium-2-yl)propane-1-sulfonate has a molecular weight of 227.28 g/mol, XLogP of 0.55, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-ethenylpyridin-1-ium-2-yl)propane-1-sulfonate is sourced from PubChem (CID 172721554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).