2-ethenylpyridine;prop-2-ene-1-sulfonic acid

C10H13NO3S — CID 174475379

IUPAC2-ethenylpyridine;prop-2-ene-1-sulfonic acid
SMILESC=CCS(=O)(=O)O.C=Cc1ccccn1
InChIInChI=1S/C7H7N.C3H6O3S/c1-2-7-5-3-4-6-8-7;1-2-3-7(4,5)6/h2-6H,1H2;2H,1,3H2,(H,4,5,6)
InChIKeyXXLMNTFPVOIQHM-UHFFFAOYSA-N
MW227.28 g/mol
LogP1.78
Rot. Bonds3

About 2-ethenylpyridine;prop-2-ene-1-sulfonic acid

2-ethenylpyridine;prop-2-ene-1-sulfonic acid (PubChem CID 174475379) has the molecular formula C10H13NO3S and a molecular weight of 227.28 g/mol. Its IUPAC name is 2-ethenylpyridine;prop-2-ene-1-sulfonic acid.

Molecular Properties

Compound Name2-ethenylpyridine;prop-2-ene-1-sulfonic acid
PubChem CID174475379
Molecular FormulaC10H13NO3S
Molecular Weight227.28 g/mol
Exact Mass227.06
IUPAC Name2-ethenylpyridine;prop-2-ene-1-sulfonic acid
SMILESC=CCS(=O)(=O)O.C=Cc1ccccn1
InChIInChI=1S/C7H7N.C3H6O3S/c1-2-7-5-3-4-6-8-7;1-2-3-7(4,5)6/h2-6H,1H2;2H,1,3H2,(H,4,5,6)
InChIKeyXXLMNTFPVOIQHM-UHFFFAOYSA-N
XLogP1.78
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.28
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethenylpyridine;prop-2-ene-1-sulfonic acid?
The IUPAC name of 2-ethenylpyridine;prop-2-ene-1-sulfonic acid (CID 174475379) is 2-ethenylpyridine;prop-2-ene-1-sulfonic acid.
What is the SMILES notation for 2-ethenylpyridine;prop-2-ene-1-sulfonic acid?
The canonical SMILES for 2-ethenylpyridine;prop-2-ene-1-sulfonic acid is C=CCS(=O)(=O)O.C=Cc1ccccn1.
What is the InChIKey of 2-ethenylpyridine;prop-2-ene-1-sulfonic acid?
The InChIKey is XXLMNTFPVOIQHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7N.C3H6O3S/c1-2-7-5-3-4-6-8-7;1-2-3-7(4,5)6/h2-6H,1H2;2H,1,3H2,(H,4,5,6).
What are the key properties of 2-ethenylpyridine;prop-2-ene-1-sulfonic acid?
2-ethenylpyridine;prop-2-ene-1-sulfonic acid has a molecular weight of 227.28 g/mol, XLogP of 1.78, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethenylpyridine;prop-2-ene-1-sulfonic acid is sourced from PubChem (CID 174475379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).