2-hydroxy-1-methyl-6-oxo-4-phenylpyridine-3-sulfonic acid

C12H11NO5S — CID 23334440

IUPAC2-hydroxy-1-methyl-6-oxo-4-phenylpyridine-3-sulfonic acid
SMILESCn1c(O)c(S(=O)(=O)O)c(-c2ccccc2)cc1=O
InChIInChI=1S/C12H11NO5S/c1-13-10(14)7-9(8-5-3-2-4-6-8)11(12(13)15)19(16,17)18/h2-7,15H,1H3,(H,16,17,18)
InChIKeyXUCLNIGPNIXPOM-UHFFFAOYSA-N
MW281.29 g/mol
LogP1.00
Rot. Bonds2

About 2-hydroxy-1-methyl-6-oxo-4-phenylpyridine-3-sulfonic acid

2-hydroxy-1-methyl-6-oxo-4-phenylpyridine-3-sulfonic acid (PubChem CID 23334440) has the molecular formula C12H11NO5S and a molecular weight of 281.29 g/mol. Its IUPAC name is 2-hydroxy-1-methyl-6-oxo-4-phenylpyridine-3-sulfonic acid.

Molecular Properties

Compound Name2-hydroxy-1-methyl-6-oxo-4-phenylpyridine-3-sulfonic acid
PubChem CID23334440
Molecular FormulaC12H11NO5S
Molecular Weight281.29 g/mol
Exact Mass281.04
IUPAC Name2-hydroxy-1-methyl-6-oxo-4-phenylpyridine-3-sulfonic acid
SMILESCn1c(O)c(S(=O)(=O)O)c(-c2ccccc2)cc1=O
InChIInChI=1S/C12H11NO5S/c1-13-10(14)7-9(8-5-3-2-4-6-8)11(12(13)15)19(16,17)18/h2-7,15H,1H3,(H,16,17,18)
InChIKeyXUCLNIGPNIXPOM-UHFFFAOYSA-N
XLogP1.00
TPSA96.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.29
LogP ≤ 51.00
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 2-hydroxy-1-methyl-6-oxo-4-phenylpyridine-3-sulfonic acid?
The IUPAC name of 2-hydroxy-1-methyl-6-oxo-4-phenylpyridine-3-sulfonic acid (CID 23334440) is 2-hydroxy-1-methyl-6-oxo-4-phenylpyridine-3-sulfonic acid.
What is the SMILES notation for 2-hydroxy-1-methyl-6-oxo-4-phenylpyridine-3-sulfonic acid?
The canonical SMILES for 2-hydroxy-1-methyl-6-oxo-4-phenylpyridine-3-sulfonic acid is Cn1c(O)c(S(=O)(=O)O)c(-c2ccccc2)cc1=O.
What is the InChIKey of 2-hydroxy-1-methyl-6-oxo-4-phenylpyridine-3-sulfonic acid?
The InChIKey is XUCLNIGPNIXPOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO5S/c1-13-10(14)7-9(8-5-3-2-4-6-8)11(12(13)15)19(16,17)18/h2-7,15H,1H3,(H,16,17,18).
What are the key properties of 2-hydroxy-1-methyl-6-oxo-4-phenylpyridine-3-sulfonic acid?
2-hydroxy-1-methyl-6-oxo-4-phenylpyridine-3-sulfonic acid has a molecular weight of 281.29 g/mol, XLogP of 1.00, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-1-methyl-6-oxo-4-phenylpyridine-3-sulfonic acid is sourced from PubChem (CID 23334440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).