3-(2-hydroxy-3,4-dimethyl-6-oxo-1-pyridinyl)benzenesulfonic acid

C13H13NO5S — CID 23338646

IUPAC3-(2-hydroxy-3,4-dimethyl-6-oxo-1-pyridinyl)benzenesulfonic acid
SMILESCc1cc(=O)n(-c2cccc(S(=O)(=O)O)c2)c(O)c1C
InChIInChI=1S/C13H13NO5S/c1-8-6-12(15)14(13(16)9(8)2)10-4-3-5-11(7-10)20(17,18)19/h3-7,16H,1-2H3,(H,17,18,19)
InChIKeyLHAYQBOJLZLZNT-UHFFFAOYSA-N
MW295.32 g/mol
LogP1.41
Rot. Bonds2

About 3-(2-hydroxy-3,4-dimethyl-6-oxo-1-pyridinyl)benzenesulfonic acid

3-(2-hydroxy-3,4-dimethyl-6-oxo-1-pyridinyl)benzenesulfonic acid (PubChem CID 23338646) has the molecular formula C13H13NO5S and a molecular weight of 295.32 g/mol. Its IUPAC name is 3-(2-hydroxy-3,4-dimethyl-6-oxo-1-pyridinyl)benzenesulfonic acid.

Molecular Properties

Compound Name3-(2-hydroxy-3,4-dimethyl-6-oxo-1-pyridinyl)benzenesulfonic acid
PubChem CID23338646
Molecular FormulaC13H13NO5S
Molecular Weight295.32 g/mol
Exact Mass295.05
IUPAC Name3-(2-hydroxy-3,4-dimethyl-6-oxo-1-pyridinyl)benzenesulfonic acid
SMILESCc1cc(=O)n(-c2cccc(S(=O)(=O)O)c2)c(O)c1C
InChIInChI=1S/C13H13NO5S/c1-8-6-12(15)14(13(16)9(8)2)10-4-3-5-11(7-10)20(17,18)19/h3-7,16H,1-2H3,(H,17,18,19)
InChIKeyLHAYQBOJLZLZNT-UHFFFAOYSA-N
XLogP1.41
TPSA96.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.32
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 3-(2-hydroxy-3,4-dimethyl-6-oxo-1-pyridinyl)benzenesulfonic acid?
The IUPAC name of 3-(2-hydroxy-3,4-dimethyl-6-oxo-1-pyridinyl)benzenesulfonic acid (CID 23338646) is 3-(2-hydroxy-3,4-dimethyl-6-oxo-1-pyridinyl)benzenesulfonic acid.
What is the SMILES notation for 3-(2-hydroxy-3,4-dimethyl-6-oxo-1-pyridinyl)benzenesulfonic acid?
The canonical SMILES for 3-(2-hydroxy-3,4-dimethyl-6-oxo-1-pyridinyl)benzenesulfonic acid is Cc1cc(=O)n(-c2cccc(S(=O)(=O)O)c2)c(O)c1C.
What is the InChIKey of 3-(2-hydroxy-3,4-dimethyl-6-oxo-1-pyridinyl)benzenesulfonic acid?
The InChIKey is LHAYQBOJLZLZNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO5S/c1-8-6-12(15)14(13(16)9(8)2)10-4-3-5-11(7-10)20(17,18)19/h3-7,16H,1-2H3,(H,17,18,19).
What are the key properties of 3-(2-hydroxy-3,4-dimethyl-6-oxo-1-pyridinyl)benzenesulfonic acid?
3-(2-hydroxy-3,4-dimethyl-6-oxo-1-pyridinyl)benzenesulfonic acid has a molecular weight of 295.32 g/mol, XLogP of 1.41, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxy-3,4-dimethyl-6-oxo-1-pyridinyl)benzenesulfonic acid is sourced from PubChem (CID 23338646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).