3-(4-ethenyl-2H-pyridin-1-yl)propane-1-sulfonic acid

C10H15NO3S — CID 19989100

IUPAC3-(4-ethenyl-2H-pyridin-1-yl)propane-1-sulfonic acid
SMILESC=CC1=CCN(CCCS(=O)(=O)O)C=C1
InChIInChI=1S/C10H15NO3S/c1-2-10-4-7-11(8-5-10)6-3-9-15(12,13)14/h2,4-5,7H,1,3,6,8-9H2,(H,12,13,14)
InChIKeyQQSURLJQEUZMQU-UHFFFAOYSA-N
MW229.30 g/mol
LogP1.21
Rot. Bonds5

About 3-(4-ethenyl-2H-pyridin-1-yl)propane-1-sulfonic acid

3-(4-ethenyl-2H-pyridin-1-yl)propane-1-sulfonic acid (PubChem CID 19989100) has the molecular formula C10H15NO3S and a molecular weight of 229.30 g/mol. Its IUPAC name is 3-(4-ethenyl-2H-pyridin-1-yl)propane-1-sulfonic acid.

Molecular Properties

Compound Name3-(4-ethenyl-2H-pyridin-1-yl)propane-1-sulfonic acid
PubChem CID19989100
Molecular FormulaC10H15NO3S
Molecular Weight229.30 g/mol
Exact Mass229.08
IUPAC Name3-(4-ethenyl-2H-pyridin-1-yl)propane-1-sulfonic acid
SMILESC=CC1=CCN(CCCS(=O)(=O)O)C=C1
InChIInChI=1S/C10H15NO3S/c1-2-10-4-7-11(8-5-10)6-3-9-15(12,13)14/h2,4-5,7H,1,3,6,8-9H2,(H,12,13,14)
InChIKeyQQSURLJQEUZMQU-UHFFFAOYSA-N
XLogP1.21
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.30
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(4-ethenyl-2H-pyridin-1-yl)propane-1-sulfonic acid?
The IUPAC name of 3-(4-ethenyl-2H-pyridin-1-yl)propane-1-sulfonic acid (CID 19989100) is 3-(4-ethenyl-2H-pyridin-1-yl)propane-1-sulfonic acid.
What is the SMILES notation for 3-(4-ethenyl-2H-pyridin-1-yl)propane-1-sulfonic acid?
The canonical SMILES for 3-(4-ethenyl-2H-pyridin-1-yl)propane-1-sulfonic acid is C=CC1=CCN(CCCS(=O)(=O)O)C=C1.
What is the InChIKey of 3-(4-ethenyl-2H-pyridin-1-yl)propane-1-sulfonic acid?
The InChIKey is QQSURLJQEUZMQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO3S/c1-2-10-4-7-11(8-5-10)6-3-9-15(12,13)14/h2,4-5,7H,1,3,6,8-9H2,(H,12,13,14).
What are the key properties of 3-(4-ethenyl-2H-pyridin-1-yl)propane-1-sulfonic acid?
3-(4-ethenyl-2H-pyridin-1-yl)propane-1-sulfonic acid has a molecular weight of 229.30 g/mol, XLogP of 1.21, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethenyl-2H-pyridin-1-yl)propane-1-sulfonic acid is sourced from PubChem (CID 19989100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).