2,4,6-trimethylpyridine-3-sulfonic acid

C8H11NO3S — CID 658655

IUPAC2,4,6-trimethylpyridine-3-sulfonic acid
SMILESCc1cc(C)c(S(=O)(=O)O)c(C)n1
InChIInChI=1S/C8H11NO3S/c1-5-4-6(2)9-7(3)8(5)13(10,11)12/h4H,1-3H3,(H,10,11,12)
InChIKeyYFTHYBONGWTVCK-UHFFFAOYSA-N
MW201.25 g/mol
LogP1.25
Rot. Bonds1

About 2,4,6-trimethylpyridine-3-sulfonic acid

2,4,6-trimethylpyridine-3-sulfonic acid (PubChem CID 658655) has the molecular formula C8H11NO3S and a molecular weight of 201.25 g/mol. Its IUPAC name is 2,4,6-trimethylpyridine-3-sulfonic acid.

Molecular Properties

Compound Name2,4,6-trimethylpyridine-3-sulfonic acid
PubChem CID658655
Molecular FormulaC8H11NO3S
Molecular Weight201.25 g/mol
Exact Mass201.05
IUPAC Name2,4,6-trimethylpyridine-3-sulfonic acid
SMILESCc1cc(C)c(S(=O)(=O)O)c(C)n1
InChIInChI=1S/C8H11NO3S/c1-5-4-6(2)9-7(3)8(5)13(10,11)12/h4H,1-3H3,(H,10,11,12)
InChIKeyYFTHYBONGWTVCK-UHFFFAOYSA-N
XLogP1.25
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.25
LogP ≤ 51.25
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 2,4,6-trimethylpyridine-3-sulfonic acid?
The IUPAC name of 2,4,6-trimethylpyridine-3-sulfonic acid (CID 658655) is 2,4,6-trimethylpyridine-3-sulfonic acid.
What is the SMILES notation for 2,4,6-trimethylpyridine-3-sulfonic acid?
The canonical SMILES for 2,4,6-trimethylpyridine-3-sulfonic acid is Cc1cc(C)c(S(=O)(=O)O)c(C)n1.
What is the InChIKey of 2,4,6-trimethylpyridine-3-sulfonic acid?
The InChIKey is YFTHYBONGWTVCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO3S/c1-5-4-6(2)9-7(3)8(5)13(10,11)12/h4H,1-3H3,(H,10,11,12).
What are the key properties of 2,4,6-trimethylpyridine-3-sulfonic acid?
2,4,6-trimethylpyridine-3-sulfonic acid has a molecular weight of 201.25 g/mol, XLogP of 1.25, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-trimethylpyridine-3-sulfonic acid is sourced from PubChem (CID 658655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).