5-ethyl-6-methylpyridine-3-sulfonic acid

C8H11NO3S — CID 59306284

IUPAC5-ethyl-6-methylpyridine-3-sulfonic acid
SMILESCCc1cc(S(=O)(=O)O)cnc1C
InChIInChI=1S/C8H11NO3S/c1-3-7-4-8(13(10,11)12)5-9-6(7)2/h4-5H,3H2,1-2H3,(H,10,11,12)
InChIKeyJIPMSEFSTPYKHH-UHFFFAOYSA-N
MW201.25 g/mol
LogP1.20
Rot. Bonds2

About 5-ethyl-6-methylpyridine-3-sulfonic acid

5-ethyl-6-methylpyridine-3-sulfonic acid (PubChem CID 59306284) has the molecular formula C8H11NO3S and a molecular weight of 201.25 g/mol. Its IUPAC name is 5-ethyl-6-methylpyridine-3-sulfonic acid.

Molecular Properties

Compound Name5-ethyl-6-methylpyridine-3-sulfonic acid
PubChem CID59306284
Molecular FormulaC8H11NO3S
Molecular Weight201.25 g/mol
Exact Mass201.05
IUPAC Name5-ethyl-6-methylpyridine-3-sulfonic acid
SMILESCCc1cc(S(=O)(=O)O)cnc1C
InChIInChI=1S/C8H11NO3S/c1-3-7-4-8(13(10,11)12)5-9-6(7)2/h4-5H,3H2,1-2H3,(H,10,11,12)
InChIKeyJIPMSEFSTPYKHH-UHFFFAOYSA-N
XLogP1.20
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.25
LogP ≤ 51.20
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 5-ethyl-6-methylpyridine-3-sulfonic acid?
The IUPAC name of 5-ethyl-6-methylpyridine-3-sulfonic acid (CID 59306284) is 5-ethyl-6-methylpyridine-3-sulfonic acid.
What is the SMILES notation for 5-ethyl-6-methylpyridine-3-sulfonic acid?
The canonical SMILES for 5-ethyl-6-methylpyridine-3-sulfonic acid is CCc1cc(S(=O)(=O)O)cnc1C.
What is the InChIKey of 5-ethyl-6-methylpyridine-3-sulfonic acid?
The InChIKey is JIPMSEFSTPYKHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO3S/c1-3-7-4-8(13(10,11)12)5-9-6(7)2/h4-5H,3H2,1-2H3,(H,10,11,12).
What are the key properties of 5-ethyl-6-methylpyridine-3-sulfonic acid?
5-ethyl-6-methylpyridine-3-sulfonic acid has a molecular weight of 201.25 g/mol, XLogP of 1.20, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-6-methylpyridine-3-sulfonic acid is sourced from PubChem (CID 59306284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).