4-[(E)-2-(4-aminophenyl)diazen-1-yl]benzene-1-sulfonic acid

• ChemBase ID: 291852
• Molecular Formular: C12H11N3O3S
• Molecular Mass: 277.29904
• Monoisotopic Mass: 277.05211223
• SMILES: Nc1ccc(cc1)/N=N/c1ccc(cc1)S(=O)(=O)O
• Canonical SMILES: Nc1ccc(cc1)/N=N/c1ccc(cc1)S(=O)(=O)O
• InChI: InChI=1S/C12H11N3O3S/c13-9-1-3-10(4-2-9)14-15-11-5-7-12(8-6-11)19(16,17)18/h1-8H,13H2,(H,16,17,18)/b15-14+
• InChIKey: PPVRMPPLECDING-CCEZHUSRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(E)-2-(4-aminophenyl)diazen-1-yl]benzene-1-sulfonic acid
• IUPAC Traditional name: 4-[(E)-2-(4-aminophenyl)diazen-1-yl]benzenesulfonic acid
• Synonyms: 4-((4-aminophenyl)diazenyl)benzenesulfonic acid

Database IDs

• CAS Number: 104-23-4
• MDL Number: MFCD00035778
• PubChem SID: 180677383
• PubChem CID: 17224

CALCULATED PROPERTIES

• Acid pKa: -2.722793
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.5062095
• LogD (pH = 7.4): 0.35700428
• Log P: 2.4498887
• Molar Refractivity: 75.6999 cm^3
• Polarizability: 27.318497 Å^3
• Polar Surface Area: 105.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%