5-ethenyl-2-methylpyridine;4-methylbenzenesulfonic acid

C15H17NO3S — CID 71385600

IUPAC5-ethenyl-2-methylpyridine;4-methylbenzenesulfonic acid
SMILESC=Cc1ccc(C)nc1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C8H9N.C7H8O3S/c1-3-8-5-4-7(2)9-6-8;1-6-2-4-7(5-3-6)11(8,9)10/h3-6H,1H2,2H3;2-5H,1H3,(H,8,9,10)
InChIKeyJDAGWCWDIXWNJD-UHFFFAOYSA-N
MW291.37 g/mol
LogP3.27
Rot. Bonds2

About 5-ethenyl-2-methylpyridine;4-methylbenzenesulfonic acid

5-ethenyl-2-methylpyridine;4-methylbenzenesulfonic acid (PubChem CID 71385600) has the molecular formula C15H17NO3S and a molecular weight of 291.37 g/mol. Its IUPAC name is 5-ethenyl-2-methylpyridine;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name5-ethenyl-2-methylpyridine;4-methylbenzenesulfonic acid
PubChem CID71385600
Molecular FormulaC15H17NO3S
Molecular Weight291.37 g/mol
Exact Mass291.09
IUPAC Name5-ethenyl-2-methylpyridine;4-methylbenzenesulfonic acid
SMILESC=Cc1ccc(C)nc1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C8H9N.C7H8O3S/c1-3-8-5-4-7(2)9-6-8;1-6-2-4-7(5-3-6)11(8,9)10/h3-6H,1H2,2H3;2-5H,1H3,(H,8,9,10)
InChIKeyJDAGWCWDIXWNJD-UHFFFAOYSA-N
XLogP3.27
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 53.27
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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Related Compounds

5-ethenyl-2-methylpyridine
CID 8817
4-ethenylbenzenesulfonic acid;methanol
CID 172742090
4-methylbenzenesulfonic acid;(2R)-pent-4-en-2-ol
CID 71381106
ethene;bis(4-methylbenzenesulfonic acid)
CID 175141625
4-methylbenzenesulfonic acid
CID 157221593
bis(4-methylbenzenesulfonic acid);prop-2-enylhydrazine
CID 134983822
4-methylbenzenesulfonic acid;hydrobromide
CID 87724042
λ2-stannane;4-methylbenzenesulfonic acid
CID 173313269
CID 6371597
CID 6371597
4-methylbenzenesulfonic acid;trimethyl(prop-2-enyl)azanium
CID 6713455
dichloromethane;4-methylbenzenesulfonic acid
CID 158574203
azane;4-methylbenzenesulfonic acid;hydrate
CID 87973171

Frequently Asked Questions

What is the IUPAC name of 5-ethenyl-2-methylpyridine;4-methylbenzenesulfonic acid?
The IUPAC name of 5-ethenyl-2-methylpyridine;4-methylbenzenesulfonic acid (CID 71385600) is 5-ethenyl-2-methylpyridine;4-methylbenzenesulfonic acid.
What is the SMILES notation for 5-ethenyl-2-methylpyridine;4-methylbenzenesulfonic acid?
The canonical SMILES for 5-ethenyl-2-methylpyridine;4-methylbenzenesulfonic acid is C=Cc1ccc(C)nc1.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 5-ethenyl-2-methylpyridine;4-methylbenzenesulfonic acid?
The InChIKey is JDAGWCWDIXWNJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N.C7H8O3S/c1-3-8-5-4-7(2)9-6-8;1-6-2-4-7(5-3-6)11(8,9)10/h3-6H,1H2,2H3;2-5H,1H3,(H,8,9,10).
What are the key properties of 5-ethenyl-2-methylpyridine;4-methylbenzenesulfonic acid?
5-ethenyl-2-methylpyridine;4-methylbenzenesulfonic acid has a molecular weight of 291.37 g/mol, XLogP of 3.27, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethenyl-2-methylpyridine;4-methylbenzenesulfonic acid is sourced from PubChem (CID 71385600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).