sodium 2-{[4-(2-{4-[(benzenesulfonyl)oxy]-3-methylphenyl}diazen-1-yl)phenyl]amino}-5-nitrobenzene-1-sulfonate

• ChemBase ID: 103702
• Molecular Formular: C25H19N4NaO8S2
• Molecular Mass: 590.56013
• Monoisotopic Mass: 590.05419987
• SMILES: [Na+].Cc1c(OS(=O)(=O)c2ccccc2)ccc(c1)/N=N/c1ccc(Nc2ccc(cc2S(=O)(=O)[O-])[N+](=O)[O-])cc1
• Canonical SMILES: Cc1cc(/N=N/c2ccc(cc2)Nc2ccc(cc2S(=O)(=O)[O-])[N+](=O)[O-])ccc1OS(=O)(=O)c1ccccc1.[Na+]
• InChI: InChI=1S/C25H20N4O8S2.Na/c1-17-15-20(11-14-24(17)37-39(35,36)22-5-3-2-4-6-22)28-27-19-9-7-18(8-10-19)26-23-13-12-21(29(30)31)16-25(23)38(32,33)34;/h2-16,26H,1H3,(H,32,33,34);/q;+1/p-1
• InChIKey: JJOZGUHSYVEZEB-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2-{[4-(2-{4-[(benzenesulfonyl)oxy]-3-methylphenyl}diazen-1-yl)phenyl]amino}-5-nitrobenzene-1-sulfonate
• IUPAC Traditional name: potassium 2-{[4-(2-{4-[(benzenesulfonyl)oxy]-3-methylphenyl}diazen-1-yl)phenyl]amino}-5-nitrobenzenesulfonate
• Synonyms: ACID YELLOW 65

Database IDs

• CAS Number: 6408-90-8
• EC Number: 229-071-8
• PubChem SID: 162103270
• PubChem CID: 80840

CALCULATED PROPERTIES

• Acid pKa: -2.4537306
• H Acceptors: 10
• H Donor: 1
• LogD (pH = 5.5): 4.293841
• LogD (pH = 7.4): 4.293805
• Log P: 4.8204
• Molar Refractivity: 145.6123 cm^3
• Polarizability: 54.918972 Å^3
• Polar Surface Area: 183.14 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: Room Temperature (15-30°C)

Product Information

• Purity: Dye Content ~30%

DETAILS

MP Biomedicals - 02152621

C.I. 14170
Dye content: ~ 30%