sodium 5-chloro-2-[5-hydroxy-3-methyl-4-(2-{4-[(4-methylbenzenesulfonyl)oxy]phenyl}diazen-1-yl)-1H-pyrazol-1-yl]benzene-1-sulfonate

• ChemBase ID: 103701
• Molecular Formular: C23H18ClN4NaO7S2
• Molecular Mass: 584.98439
• Monoisotopic Mass: 584.0203129
• SMILES: [Na+].Cc1ccc(cc1)S(=O)(=O)Oc1ccc(cc1)/N=N/c1c(O)n(nc1C)c1c(cc(Cl)cc1)S(=O)(=O)[O-]
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)Oc1ccc(cc1)/N=N/c1c(C)nn(c1O)c1ccc(cc1S(=O)(=O)[O-])Cl.[Na+]
• InChI: InChI=1S/C23H19ClN4O7S2.Na/c1-14-3-10-19(11-4-14)37(33,34)35-18-8-6-17(7-9-18)25-26-22-15(2)27-28(23(22)29)20-12-5-16(24)13-21(20)36(30,31)32;/h3-13,29H,1-2H3,(H,30,31,32);/q;+1/p-1
• InChIKey: UMQAIKKJIZYHQC-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 5-chloro-2-[5-hydroxy-3-methyl-4-(2-{4-[(4-methylbenzenesulfonyl)oxy]phenyl}diazen-1-yl)-1H-pyrazol-1-yl]benzene-1-sulfonate
• IUPAC Traditional name: potassium 5-chloro-2-[5-hydroxy-3-methyl-4-(2-{4-[(4-methylbenzenesulfonyl)oxy]phenyl}diazen-1-yl)pyrazol-1-yl]benzenesulfonate
• Synonyms: ACID YELLOW 40

Database IDs

• CAS Number: 6372-96-9
• EC Number: 228-907-9
• PubChem SID: 162103098
• PubChem CID: 23701749

CALCULATED PROPERTIES

• Acid pKa: -2.7760487
• H Acceptors: 9
• H Donor: 1
• LogD (pH = 5.5): 3.031287
• LogD (pH = 7.4): 1.9237756
• Log P: 3.3789518
• Molar Refractivity: 138.7936 cm^3
• Polarizability: 53.668148 Å^3
• Polar Surface Area: 163.34 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

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

Product Information

• Purity: Dye Content ~40%

DETAILS

MP Biomedicals - 02152620

C.I. 18950
Dye content: ~ 40%