4-benzyl-2-hydroxy-6-oxo-1H-pyridine-3-sulfonic acid

C12H11NO5S — CID 20562267

IUPAC4-benzyl-2-hydroxy-6-oxo-1H-pyridine-3-sulfonic acid
SMILESO=c1cc(Cc2ccccc2)c(S(=O)(=O)O)c(O)[nH]1
InChIInChI=1S/C12H11NO5S/c14-10-7-9(6-8-4-2-1-3-5-8)11(12(15)13-10)19(16,17)18/h1-5,7H,6H2,(H2,13,14,15)(H,16,17,18)
InChIKeyGLRAGIAWJNZBHB-UHFFFAOYSA-N
MW281.29 g/mol
LogP0.92
Rot. Bonds3

About 4-benzyl-2-hydroxy-6-oxo-1H-pyridine-3-sulfonic acid

4-benzyl-2-hydroxy-6-oxo-1H-pyridine-3-sulfonic acid (PubChem CID 20562267) has the molecular formula C12H11NO5S and a molecular weight of 281.29 g/mol. Its IUPAC name is 4-benzyl-2-hydroxy-6-oxo-1H-pyridine-3-sulfonic acid.

Molecular Properties

Compound Name4-benzyl-2-hydroxy-6-oxo-1H-pyridine-3-sulfonic acid
PubChem CID20562267
Molecular FormulaC12H11NO5S
Molecular Weight281.29 g/mol
Exact Mass281.04
IUPAC Name4-benzyl-2-hydroxy-6-oxo-1H-pyridine-3-sulfonic acid
SMILESO=c1cc(Cc2ccccc2)c(S(=O)(=O)O)c(O)[nH]1
InChIInChI=1S/C12H11NO5S/c14-10-7-9(6-8-4-2-1-3-5-8)11(12(15)13-10)19(16,17)18/h1-5,7H,6H2,(H2,13,14,15)(H,16,17,18)
InChIKeyGLRAGIAWJNZBHB-UHFFFAOYSA-N
XLogP0.92
TPSA107.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.29
LogP ≤ 50.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 4-benzyl-2-hydroxy-6-oxo-1H-pyridine-3-sulfonic acid?
The IUPAC name of 4-benzyl-2-hydroxy-6-oxo-1H-pyridine-3-sulfonic acid (CID 20562267) is 4-benzyl-2-hydroxy-6-oxo-1H-pyridine-3-sulfonic acid.
What is the SMILES notation for 4-benzyl-2-hydroxy-6-oxo-1H-pyridine-3-sulfonic acid?
The canonical SMILES for 4-benzyl-2-hydroxy-6-oxo-1H-pyridine-3-sulfonic acid is O=c1cc(Cc2ccccc2)c(S(=O)(=O)O)c(O)[nH]1.
What is the InChIKey of 4-benzyl-2-hydroxy-6-oxo-1H-pyridine-3-sulfonic acid?
The InChIKey is GLRAGIAWJNZBHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO5S/c14-10-7-9(6-8-4-2-1-3-5-8)11(12(15)13-10)19(16,17)18/h1-5,7H,6H2,(H2,13,14,15)(H,16,17,18).
What are the key properties of 4-benzyl-2-hydroxy-6-oxo-1H-pyridine-3-sulfonic acid?
4-benzyl-2-hydroxy-6-oxo-1H-pyridine-3-sulfonic acid has a molecular weight of 281.29 g/mol, XLogP of 0.92, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-2-hydroxy-6-oxo-1H-pyridine-3-sulfonic acid is sourced from PubChem (CID 20562267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).