[4-(2H3)acetamidophenyl]oxidanesulfonic acid

• ChemBase ID: 158951
• Molecular Formular: C8H9NO5S
• Molecular Mass: 231.22576
• Monoisotopic Mass: 231.02014339
• SMILES: c1(ccc(cc1)NC(=O)C)OS(=O)(=O)O
• Canonical SMILES: CC(=O)Nc1ccc(cc1)OS(=O)(=O)O
• InChI: InChI=1S/C8H9NO5S/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)
• InChIKey: IGTYILLPRJOVFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(^2H₃)acetamidophenyl]oxidanesulfonic acid
• IUPAC Traditional name: [4-(^2H₃)acetamidophenyl]oxidanesulfonic acid
• Synonyms: N-[4-(Sulfooxy)phenyl]acetamide-d3; N-Acetyl-p-aminophenyl-d3 Sulfate; Acetaminophen-d3 Sulfate; 4-Hydroxyacetanilide-d3 Sulfate; PCM-S-d3; Paracetamol-d3 O-Sulfate; Paracetamol-d3 Sulfate; 4-Acetaminophen-d3 Sulfate

Database IDs

• CAS Number: 1020718-78-8
• PubChem SID: 162253086
• PubChem CID: 45358903

CALCULATED PROPERTIES

• Acid pKa: -2.1612487
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.944319
• LogD (pH = 7.4): -1.9443213
• Log P: 0.43207753
• Molar Refractivity: 52.8937 cm^3
• Polarizability: 20.66625 Å^3
• Polar Surface Area: 92.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Water
• Apperance: Off-White Solid
• Melting Point: >188°C (dec.)

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - A161227

A deuterated 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)