Reactive Yellow 3

The CAS register number of 1,5-Naphthalenedisulfonicacid,3-[2-[2-(acetylamino)-4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]phenyl]diazenyl]- is . It also can be called as 1,5-Naphthalenedisulfonic acid,3-[[2-acetamido-4-[(4-amino-6-chloro-s-triazin-2-yl)amino]phenyl]azo]- (6CI) and the systematic name about this chemical is 3-[(E)-{2-(acetylamino)-4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]phenyl}diazenyl]naphthalene-1,5-disulfonic acid. The molecular formula about this chemical is C₂₁H₁₇ClN₈O₇S₂ and the molecular weight is 592.99208.

Physical properties about 1,5-Naphthalenedisulfonicacid,3-[2-[2-(acetylamino)-4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]phenyl]diazenyl]- are: (1)ACD/LogP: 0.70; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): -3.8; (4)ACD/LogD (pH 7.4): -3.8; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 15; (10)#H bond donors: 6; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 193.68 Å²; (13)Index of Refraction: 1.794; (14)Molar Refractivity: 138.9 cm³; (15)Molar Volume: 326.5 cm³; (16)Polarizability: 55.06x10^-24cm³; (17)Surface Tension: 85.1 dyne/cm; (18)Density: 1.81 g/cm³.

You can still convert the following datas into molecular structure:
(1)SMILES: Clc1nc(nc(n1)Nc4cc(NC(=O)C)c(/N=N/c3cc2c(cccc2c(c3)S(=O)(=O)O)S(=O)(=O)O)cc4)N
(2)InChI: InChI=1/C21H17ClN8O7S2/c1-10(31)24-16-8-11(25-21-27-19(22)26-20(23)28-21)5-6-15(16)30-29-12-7-14-13(18(9-12)39(35,36)37)3-2-4-17(14)38(32,33)34/h2-9H,1H3,(H,24,31)(H,32,33,34)(H,35,36,37)(H3,23,25,26,27,28)/b30-29+
(3)InChIKey: ASDREVVGQFYRTH-QVIHXGFCBS
(4)Std. InChI: InChI=1S/C21H17ClN8O7S2/c1-10(31)24-16-8-11(25-21-27-19(22)26-20(23)28-21)5-6-15(16)30-29-12-7-14-13(18(9-12)39(35,36)37)3-2-4-17(14)38(32,33)34/h2-9H,1H3,(H,24,31)(H,32,33,34)(H,35,36,37)(H3,23,25,26,27,28)/b30-29+
(5)Std. InChIKey: ASDREVVGQFYRTH-QVIHXGFCSA-N