1,4-Benzenedisulfonicacid, 2-amino-5-methyl- (26585-57-9)

The 4-Methylaniline-2,5-disulphonic acid with the CAS number 26585-57-9 is also called 1,4-Benzenedisulfonicacid, 2-amino-5-methyl-. Both the systematic name and IUPAC name are 2-amino-5-methylbenzene-1,4-disulfonic acid. Its molecular formula is C₇H₉NO₆S₂. The EINECS registry number is 247-823-3.

The properties of the 4-Methylaniline-2,5-disulphonic acid are: (1)ACD/LogP: -0.57; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -5.07; (4)ACD/LogD (pH 7.4): -5.07; (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: 7; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 106.74Ų; (13)Index of Refraction: 1.645; (14)Molar Refractivity: 55.69 cm³; (15)Molar Volume: 153.5 cm³; (16)Polarizability: 22.07×10^-24cm³; (17)Surface Tension: 81.5 dyne/cm.

You can still convert the following datas into molecular structure:
(1)SMILES: O=S(=O)(O)c1cc(c(cc1N)S(=O)(=O)O)C
(2)InChI: InChI=1/C7H9NO6S2/c1-4-2-7(16(12,13)14)5(8)3-6(4)15(9,10)11/h2-3H,8H2,1H3,(H,9,10,11)(H,12,13,14)
(3)InChIKey: YYRVBCBZQPTVEO-UHFFFAOYAX