4-acetamido(2H4)benzene-1-sulfonic acid

• ChemBase ID: 158859
• Molecular Formular: C8H9NO4S
• Molecular Mass: 215.22636
• Monoisotopic Mass: 215.02522877
• SMILES: c1(ccc(cc1)S(=O)(=O)O)NC(=O)C
• Canonical SMILES: CC(=O)Nc1ccc(cc1)S(=O)(=O)O
• InChI: InChI=1S/C8H9NO4S/c1-6(10)9-7-2-4-8(5-3-7)14(11,12)13/h2-5H,1H3,(H,9,10)(H,11,12,13)
• InChIKey: ZQPVMSLLKQTRMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-acetamido(^2H₄)benzene-1-sulfonic acid
• IUPAC Traditional name: 4-acetamido(^2H₄)benzenesulfonic acid
• Synonyms: N-Acetylsulfanilic Acid-d4; Acetanilide-p-sulfonic Acid-d4; 4-Acetamidobenzenesulfonic Acid-d4 (Major)

Database IDs

• CAS Number: 1020718-75-5
• PubChem SID: 162252994
• PubChem CID: 71312715

CALCULATED PROPERTIES

• Acid pKa: -2.2459533
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.984534
• LogD (pH = 7.4): -1.9845359
• Log P: 0.3918629
• Molar Refractivity: 51.5435 cm^3
• Polarizability: 19.920225 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: Pale Yellow Solid
• Melting Point: 223-225°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - A141877

Labelled 4-Acetamidobenzenesulfonic Acid (A141875). 4-Acetamidobenzenesulfonic Acid is a metabolite of Sulfanilic acid.

REFERENCES

• McMahon, K., et al.: Food Cosmet., Toxicol., 7, 493 (1969)
• Chand, P., et al.: J. Med. Chem., 40, 4030 (1969)