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

• ChemBase ID: 177919
• Molecular Formular: C6H7NO3S
• Molecular Mass: 173.18968
• Monoisotopic Mass: 173.01466409
• SMILES: c1c(ccc(c1)N)S(=O)(=O)O
• Canonical SMILES: Nc1ccc(cc1)S(=O)(=O)O
• InChI: InChI=1S/C6H7NO3S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H,8,9,10)
• InChIKey: HVBSAKJJOYLTQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino(^2H₄)benzene-1-sulfonic acid
• IUPAC Traditional name: 4-amino(^2H₄)benzenesulfonic acid
• Synonyms: Sulphanilic Acid-d4; p-Aminobenzenesulfonic Acid-d4; p-Aminophenylsulfonic Acid-d4; p-Sulfoaniline-d4; Sulfanilic Acid-d4; 4-Amino(benzene-d4)sulfonic Acid; 1-Amino-(benzene-d4)-4-sulfonic Acid; 4-Aminophenylsulfonic Acid-d4; 4-Sulfoaniline-d4; (Aniline-d4)-4-sulfonic Acid; (Aniline-d4)-p-sulfonic Acid; NSC 7170-d4

Database IDs

• CAS Number: 1235219-21-2
• PubChem SID: 164233829
• PubChem CID: 46703509

CALCULATED PROPERTIES

• Acid pKa: -3.3874066
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.914855
• LogD (pH = 7.4): -2.0491557
• Log P: 0.1031934
• Molar Refractivity: 41.3809 cm^3
• Polarizability: 16.145042 Å^3
• Polar Surface Area: 80.39 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - S689097

Labelled Sulfanilic acid (S689095). Sulfanilic acid is a toxic metabolite of Tartrazine (T007700). Used as Ehrlich’s reagent, for detecting of nitrites. Antibacterial.

REFERENCES

• Collins, T., et al.: Food Chem. Toxic., 28, 821 (1990)
• Levine, W., et al.: Drug Metab. Rev., 23, 235 (1990)
• Sasaki, Y., et al.: Mutat. .Res., 519, 103 (1990)