potassium 4-(2H3)acetamidophenyl sulfate

• ChemBase ID: 158952
• Molecular Formular: C8H8KNO5S
• Molecular Mass: 269.31612
• Monoisotopic Mass: 268.97602504
• SMILES: c1c(ccc(c1)NC(=O)C)OS(=O)(=O)[O-].[K+]
• Canonical SMILES: CC(=O)Nc1ccc(cc1)OS(=O)(=O)[O-].[K+]
• InChI: InChI=1S/C8H9NO5S.K/c1-6(10)9-7-2-4-8(5-3-7)14-15(11,12)13;/h2-5H,1H3,(H,9,10)(H,11,12,13);/q;+1/p-1
• InChIKey: AJYPYWFCUWHZMZ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium 4-(^2H₃)acetamidophenyl sulfate
• IUPAC Traditional name: potassium 4-(^2H₃)acetamidophenyl sulfate
• Synonyms: N-[4-(Sulfooxy)phenyl]acetamide-d3 Monopotassium Salt; 4-Hydroxyacetanilide-d3 Sulfate Potassium Salt; PCM-S-d3 Potassium Salt; Paracetamol-d3 Sulfate Potassium Salt; Potassium N-Acetyl-p-aminophenyl-d3 Sulfate; 4-Acetaminophen-d3 Sulfate Potassium Salt

Database IDs

• PubChem SID: 162253087
• PubChem CID: 45358902

CALCULATED PROPERTIES

• Acid pKa: -2.1612487
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.944319
• LogD (pH = 7.4): -1.9443213
• Log P: 0.43207753
• Molar Refractivity: 51.772 cm^3
• Polarizability: 20.55593 Å^3
• Polar Surface Area: 95.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - A161232

A labelled metabolite of Acetaminophen.

REFERENCES

• Lloyd, A., et al.: Biochim. Biophys. Acta., 52, 413 (1961)
• Purohit, A., et al.: J. Steroid Biochem. Mol. Biol., 86, 423 (1961)
• Winum, J., et al.: J. Med. Chem., 46, 2197 (1961)