(4-benzyl-2-hydroxy-6-oxo-1H-pyridin-3-yl)methanesulfonic acid

C13H13NO5S — CID 20562278

IUPAC(4-benzyl-2-hydroxy-6-oxo-1H-pyridin-3-yl)methanesulfonic acid
SMILESO=c1cc(Cc2ccccc2)c(CS(=O)(=O)O)c(O)[nH]1
InChIInChI=1S/C13H13NO5S/c15-12-7-10(6-9-4-2-1-3-5-9)11(13(16)14-12)8-20(17,18)19/h1-5,7H,6,8H2,(H2,14,15,16)(H,17,18,19)
InChIKeyRIFADUSKNKWJLL-UHFFFAOYSA-N
MW295.32 g/mol
LogP1.06
Rot. Bonds4

About (4-benzyl-2-hydroxy-6-oxo-1H-pyridin-3-yl)methanesulfonic acid

(4-benzyl-2-hydroxy-6-oxo-1H-pyridin-3-yl)methanesulfonic acid (PubChem CID 20562278) has the molecular formula C13H13NO5S and a molecular weight of 295.32 g/mol. Its IUPAC name is (4-benzyl-2-hydroxy-6-oxo-1H-pyridin-3-yl)methanesulfonic acid.

Molecular Properties

Compound Name(4-benzyl-2-hydroxy-6-oxo-1H-pyridin-3-yl)methanesulfonic acid
PubChem CID20562278
Molecular FormulaC13H13NO5S
Molecular Weight295.32 g/mol
Exact Mass295.05
IUPAC Name(4-benzyl-2-hydroxy-6-oxo-1H-pyridin-3-yl)methanesulfonic acid
SMILESO=c1cc(Cc2ccccc2)c(CS(=O)(=O)O)c(O)[nH]1
InChIInChI=1S/C13H13NO5S/c15-12-7-10(6-9-4-2-1-3-5-9)11(13(16)14-12)8-20(17,18)19/h1-5,7H,6,8H2,(H2,14,15,16)(H,17,18,19)
InChIKeyRIFADUSKNKWJLL-UHFFFAOYSA-N
XLogP1.06
TPSA107.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.32
LogP ≤ 51.06
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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Related Compounds

1-Propanesulfonic acid, 2-methyl-2-((1-oxo-2-propenyl)amino)-, polymer with ethenylbenzene
CID 3084964
4-Phenyl-6-hydroxy 2-pyridone
CID 12402924
3-Phenyl-pyridine-2,6-diol
CID 12531018
N-(2-hydroxy-4-methyl-6-oxo-1H-pyridin-3-yl)-4-methylbenzenesulfonamide
CID 20363479
4-benzyl-2-hydroxy-6-oxo-1H-pyridine-3-sulfonic acid
CID 20562267
(2-Hydroxy-1-methyl-6-oxo-4-phenyl-3-pyridinyl)methanesulfonic acid
CID 20562301
6-hydroxy-4-methyl-5-phenyl-1H-pyridin-2-one
CID 21809419
2-hydroxy-6-oxo-4-phenyl-1H-pyridine-3-sulfonic acid
CID 23334437
2-Hydroxy-1-methyl-6-oxo-4-phenylpyridine-3-sulfonic acid
CID 23334440
2-Carbamoyl-3-phenylprop-2-ene-1-sulfonic acid
CID 53966910
3-Amino-3-oxo-1-phenylprop-1-ene-2-sulfonic acid
CID 54016337
2-Phenyl-1-(prop-2-enoylamino)ethenesulfonic acid
CID 54283255

Frequently Asked Questions

What is the IUPAC name of (4-benzyl-2-hydroxy-6-oxo-1H-pyridin-3-yl)methanesulfonic acid?
The IUPAC name of (4-benzyl-2-hydroxy-6-oxo-1H-pyridin-3-yl)methanesulfonic acid (CID 20562278) is (4-benzyl-2-hydroxy-6-oxo-1H-pyridin-3-yl)methanesulfonic acid.
What is the SMILES notation for (4-benzyl-2-hydroxy-6-oxo-1H-pyridin-3-yl)methanesulfonic acid?
The canonical SMILES for (4-benzyl-2-hydroxy-6-oxo-1H-pyridin-3-yl)methanesulfonic acid is O=c1cc(Cc2ccccc2)c(CS(=O)(=O)O)c(O)[nH]1.
What is the InChIKey of (4-benzyl-2-hydroxy-6-oxo-1H-pyridin-3-yl)methanesulfonic acid?
The InChIKey is RIFADUSKNKWJLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO5S/c15-12-7-10(6-9-4-2-1-3-5-9)11(13(16)14-12)8-20(17,18)19/h1-5,7H,6,8H2,(H2,14,15,16)(H,17,18,19).
What are the key properties of (4-benzyl-2-hydroxy-6-oxo-1H-pyridin-3-yl)methanesulfonic acid?
(4-benzyl-2-hydroxy-6-oxo-1H-pyridin-3-yl)methanesulfonic acid has a molecular weight of 295.32 g/mol, XLogP of 1.06, 4 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-pyridin-3-yl)methanesulfonic acid is sourced from PubChem (CID 20562278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).