2,6-dimethylpyridine-3-sulfonic acid

C7H9NO3S — CID 15764224

IUPAC2,6-dimethylpyridine-3-sulfonic acid
SMILESCc1ccc(S(=O)(=O)O)c(C)n1
InChIInChI=1S/C7H9NO3S/c1-5-3-4-7(6(2)8-5)12(9,10)11/h3-4H,1-2H3,(H,9,10,11)
InChIKeyBLFGITBDEIUSLI-UHFFFAOYSA-N
MW187.22 g/mol
LogP0.95
Rot. Bonds1

About 2,6-dimethylpyridine-3-sulfonic acid

2,6-dimethylpyridine-3-sulfonic acid (PubChem CID 15764224) has the molecular formula C7H9NO3S and a molecular weight of 187.22 g/mol. Its IUPAC name is 2,6-dimethylpyridine-3-sulfonic acid.

Molecular Properties

Compound Name2,6-dimethylpyridine-3-sulfonic acid
PubChem CID15764224
Molecular FormulaC7H9NO3S
Molecular Weight187.22 g/mol
Exact Mass187.03
IUPAC Name2,6-dimethylpyridine-3-sulfonic acid
SMILESCc1ccc(S(=O)(=O)O)c(C)n1
InChIInChI=1S/C7H9NO3S/c1-5-3-4-7(6(2)8-5)12(9,10)11/h3-4H,1-2H3,(H,9,10,11)
InChIKeyBLFGITBDEIUSLI-UHFFFAOYSA-N
XLogP0.95
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.22
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2,6-dimethylpyridine-3-sulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethylpyridine-3-sulfonic acid?
The IUPAC name of 2,6-dimethylpyridine-3-sulfonic acid (CID 15764224) is 2,6-dimethylpyridine-3-sulfonic acid.
What is the SMILES notation for 2,6-dimethylpyridine-3-sulfonic acid?
The canonical SMILES for 2,6-dimethylpyridine-3-sulfonic acid is Cc1ccc(S(=O)(=O)O)c(C)n1.
What is the InChIKey of 2,6-dimethylpyridine-3-sulfonic acid?
The InChIKey is BLFGITBDEIUSLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO3S/c1-5-3-4-7(6(2)8-5)12(9,10)11/h3-4H,1-2H3,(H,9,10,11).
What are the key properties of 2,6-dimethylpyridine-3-sulfonic acid?
2,6-dimethylpyridine-3-sulfonic acid has a molecular weight of 187.22 g/mol, XLogP of 0.95, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethylpyridine-3-sulfonic acid is sourced from PubChem (CID 15764224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).