2-hydroxy-4-methyl-6-oxo-1-[phenyl(sulfo)methyl]pyridine-3-sulfonic acid

C13H13NO8S2 — CID 22415273

IUPAC2-hydroxy-4-methyl-6-oxo-1-[phenyl(sulfo)methyl]pyridine-3-sulfonic acid
SMILESCc1cc(=O)n(C(c2ccccc2)S(=O)(=O)O)c(O)c1S(=O)(=O)O
InChIInChI=1S/C13H13NO8S2/c1-8-7-10(15)14(12(16)11(8)23(17,18)19)13(24(20,21)22)9-5-3-2-4-6-9/h2-7,13,16H,1H3,(H,17,18,19)(H,20,21,22)
InChIKeyAHZKXCNDXVICBQ-UHFFFAOYSA-N
MW375.38 g/mol
LogP0.54
Rot. Bonds4

About 2-hydroxy-4-methyl-6-oxo-1-[phenyl(sulfo)methyl]pyridine-3-sulfonic acid

2-hydroxy-4-methyl-6-oxo-1-[phenyl(sulfo)methyl]pyridine-3-sulfonic acid (PubChem CID 22415273) has the molecular formula C13H13NO8S2 and a molecular weight of 375.38 g/mol. Its IUPAC name is 2-hydroxy-4-methyl-6-oxo-1-[phenyl(sulfo)methyl]pyridine-3-sulfonic acid.

Molecular Properties

Compound Name2-hydroxy-4-methyl-6-oxo-1-[phenyl(sulfo)methyl]pyridine-3-sulfonic acid
PubChem CID22415273
Molecular FormulaC13H13NO8S2
Molecular Weight375.38 g/mol
Exact Mass375.01
IUPAC Name2-hydroxy-4-methyl-6-oxo-1-[phenyl(sulfo)methyl]pyridine-3-sulfonic acid
SMILESCc1cc(=O)n(C(c2ccccc2)S(=O)(=O)O)c(O)c1S(=O)(=O)O
InChIInChI=1S/C13H13NO8S2/c1-8-7-10(15)14(12(16)11(8)23(17,18)19)13(24(20,21)22)9-5-3-2-4-6-9/h2-7,13,16H,1H3,(H,17,18,19)(H,20,21,22)
InChIKeyAHZKXCNDXVICBQ-UHFFFAOYSA-N
XLogP0.54
TPSA150.97 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.38
LogP ≤ 50.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-4-methyl-6-oxo-1-[phenyl(sulfo)methyl]pyridine-3-sulfonic acid?
The IUPAC name of 2-hydroxy-4-methyl-6-oxo-1-[phenyl(sulfo)methyl]pyridine-3-sulfonic acid (CID 22415273) is 2-hydroxy-4-methyl-6-oxo-1-[phenyl(sulfo)methyl]pyridine-3-sulfonic acid.
What is the SMILES notation for 2-hydroxy-4-methyl-6-oxo-1-[phenyl(sulfo)methyl]pyridine-3-sulfonic acid?
The canonical SMILES for 2-hydroxy-4-methyl-6-oxo-1-[phenyl(sulfo)methyl]pyridine-3-sulfonic acid is Cc1cc(=O)n(C(c2ccccc2)S(=O)(=O)O)c(O)c1S(=O)(=O)O.
What is the InChIKey of 2-hydroxy-4-methyl-6-oxo-1-[phenyl(sulfo)methyl]pyridine-3-sulfonic acid?
The InChIKey is AHZKXCNDXVICBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO8S2/c1-8-7-10(15)14(12(16)11(8)23(17,18)19)13(24(20,21)22)9-5-3-2-4-6-9/h2-7,13,16H,1H3,(H,17,18,19)(H,20,21,22).
What are the key properties of 2-hydroxy-4-methyl-6-oxo-1-[phenyl(sulfo)methyl]pyridine-3-sulfonic acid?
2-hydroxy-4-methyl-6-oxo-1-[phenyl(sulfo)methyl]pyridine-3-sulfonic acid has a molecular weight of 375.38 g/mol, XLogP of 0.54, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-4-methyl-6-oxo-1-[phenyl(sulfo)methyl]pyridine-3-sulfonic acid is sourced from PubChem (CID 22415273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).