3-methylpyridine;prop-2-ene-1-sulfonic acid

C9H13NO3S — CID 174662017

IUPAC3-methylpyridine;prop-2-ene-1-sulfonic acid
SMILESC=CCS(=O)(=O)O.Cc1cccnc1
InChIInChI=1S/C6H7N.C3H6O3S/c1-6-3-2-4-7-5-6;1-2-3-7(4,5)6/h2-5H,1H3;2H,1,3H2,(H,4,5,6)
InChIKeyPAELLQHJQXNOBM-UHFFFAOYSA-N
MW215.27 g/mol
LogP1.45
Rot. Bonds2

About 3-methylpyridine;prop-2-ene-1-sulfonic acid

3-methylpyridine;prop-2-ene-1-sulfonic acid (PubChem CID 174662017) has the molecular formula C9H13NO3S and a molecular weight of 215.27 g/mol. Its IUPAC name is 3-methylpyridine;prop-2-ene-1-sulfonic acid.

Molecular Properties

Compound Name3-methylpyridine;prop-2-ene-1-sulfonic acid
PubChem CID174662017
Molecular FormulaC9H13NO3S
Molecular Weight215.27 g/mol
Exact Mass215.06
IUPAC Name3-methylpyridine;prop-2-ene-1-sulfonic acid
SMILESC=CCS(=O)(=O)O.Cc1cccnc1
InChIInChI=1S/C6H7N.C3H6O3S/c1-6-3-2-4-7-5-6;1-2-3-7(4,5)6/h2-5H,1H3;2H,1,3H2,(H,4,5,6)
InChIKeyPAELLQHJQXNOBM-UHFFFAOYSA-N
XLogP1.45
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.27
LogP ≤ 51.45
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 3-methylpyridine;prop-2-ene-1-sulfonic acid?
The IUPAC name of 3-methylpyridine;prop-2-ene-1-sulfonic acid (CID 174662017) is 3-methylpyridine;prop-2-ene-1-sulfonic acid.
What is the SMILES notation for 3-methylpyridine;prop-2-ene-1-sulfonic acid?
The canonical SMILES for 3-methylpyridine;prop-2-ene-1-sulfonic acid is C=CCS(=O)(=O)O.Cc1cccnc1.
What is the InChIKey of 3-methylpyridine;prop-2-ene-1-sulfonic acid?
The InChIKey is PAELLQHJQXNOBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7N.C3H6O3S/c1-6-3-2-4-7-5-6;1-2-3-7(4,5)6/h2-5H,1H3;2H,1,3H2,(H,4,5,6).
What are the key properties of 3-methylpyridine;prop-2-ene-1-sulfonic acid?
3-methylpyridine;prop-2-ene-1-sulfonic acid has a molecular weight of 215.27 g/mol, XLogP of 1.45, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylpyridine;prop-2-ene-1-sulfonic acid is sourced from PubChem (CID 174662017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).