2-{[(E)-{[(E)-2-(2-hydroxy-5-sulfophenyl)diazen-1-yl](phenyl)methylidene}amino]amino}benzoic acid

• ChemBase ID: 287553
• Molecular Formular: C20H16N4O6S
• Molecular Mass: 440.42924
• Monoisotopic Mass: 440.07905525
• SMILES: O=C(O)c1ccccc1N/N=C(/N=N/c1cc(S(=O)(=O)O)ccc1O)\c1ccccc1
• Canonical SMILES: Oc1ccc(cc1/N=N/C(=N/Nc1ccccc1C(=O)O)/c1ccccc1)S(=O)(=O)O
• InChI: InChI=1S/C20H16N4O6S/c25-18-11-10-14(31(28,29)30)12-17(18)22-24-19(13-6-2-1-3-7-13)23-21-16-9-5-4-8-15(16)20(26)27/h1-12,21,25H,(H,26,27)(H,28,29,30)/b23-19+,24-22+
• InChIKey: VSSGEDASAZNGHS-MTCNYLKESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(E)-{[(E)-2-(2-hydroxy-5-sulfophenyl)diazen-1-yl](phenyl)methylidene}amino]amino}benzoic acid
• IUPAC Traditional name: 2-{[(E)-{[(E)-2-(2-hydroxy-5-sulfophenyl)diazen-1-yl](phenyl)methylidene}amino]amino}benzoic acid
• Synonyms: 2-(-2-((-(2-Hydroxy-5-sulfophenyl)diazenyl)(phenyl)methylene)hydrazinyl)benzoic acid

Database IDs

• CAS Number: 135-52-4
• MDL Number: MFCD00007507
• PubChem SID: 180673084
• PubChem CID: 5464136

CALCULATED PROPERTIES

• Acid pKa: -2.6641016
• H Acceptors: 10
• H Donor: 4
• LogD (pH = 5.5): 0.6017207
• LogD (pH = 7.4): -1.4400837
• Log P: 3.4274757
• Molar Refractivity: 115.5222 cm^3
• Polarizability: 42.479767 Å^3
• Polar Surface Area: 161.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%