5-({4-Chloro-6-[(3-sulfophenyl)amino]-1,3,5-triazin-2-yl}amino)-4-hydroxy-3-[(4-{[2-(sulfooxy)ethyl]sulfonyl}phenyl)diazenyl]-2,7-naphthalenedisulfonic acid
[CAS# 72987-39-4]

Identification

• Name: 5-({4-Chloro-6-[(3-sulfophenyl)amino]-1,3,5-triazin-2-yl}amino)-4-hydroxy-3-[(4-{[2-(sulfooxy)ethyl]sulfonyl}phenyl)diazenyl]-2,7-naphthalenedisulfonic acid
• Synonyms: 2,7-Naphthalenedisulfonic acid, 5-[[4-chloro-6-[(3-sulfophenyl)amino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[[4-[[2-(sulfooxy)ethyl]sulfonyl]phenyl]azo]-
• Molecular Formula: C₂₇H₂₂ClN₇O₁₆S₅
• Molecular Weight: 896.28
• CAS Registry Number: 72987-39-4
• SMILES: c1cc(cc(c1)S(=O)(=O)O)Nc2nc(nc(n2)Cl)Nc3cc(cc4c3c(c(c(c4)S(=O)(=O)O)N=Nc5ccc(cc5)S(=O)(=O)CCOS(=O)(=O)O)O)S(=O)(=O)O
• InChI: 1S/C27H22ClN7O16S5/c28-25-31-26(29-16-2-1-3-18(12-16)53(39,40)41)33-27(32-25)30-20-13-19(54(42,43)44)10-14-11-21(55(45,46)47)23(24(36)22(14)20)35-34-15-4-6-17(7-5-15)52(37,38)9-8-51-56(48,49)50/h1-7,10-13,36H,8-9H2,(H,39,40,41)(H,42,43,44)(H,45,46,47)(H,48,49,50)(H2,29,30,31,32,33)
• InChIKey: JZWSGEZNRDXUIX-UHFFFAOYSA-N

Properties

• Density: 1.951g/cm³ (Cal.)