Benzenesulfonic acid,2-amino-4-[[2-(sulfooxy)ethyl]sulfonyl]- (41261-80-7)

The Aniline-3-beta-ethyl sulfonyl sulfate-6-sulfonic acid, with the cas registry number 41261-80-7, has the systematic name of 2-amino-4-(2-sulfooxyethylsulfonyl)benzenesulfonic acid. And the molecular formula of  the chemical is C₈H₁₁NO₉S₃.

The characteristics of this chemical are as followings: (1)# of Rule of 5 Violations: 1; (2)ACD/BCF (pH 5.5): 1; (3)ACD/BCF (pH 7.4): 1; (4)ACD/KOC (pH 5.5): 1; (5)ACD/KOC (pH 7.4): 1; (6)#H bond acceptors: 10; (7)#H bond donors: 4; (8)#Freely Rotating Bonds: 7; (9)Polar Surface Area: 203.27 Å²; (10)Index of Refraction: 1.636; (11)Molar Refractivity: 70.894 cm³; (12)Molar Volume: 197.675 cm³; (13)Polarizability: 28.105×10^-24cm³; (14)Surface Tension: 86.76 dyne/cm; (15)Density: 1.828 g/cm³.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: c1cc(c(cc1S(=O)(=O)CCOS(=O)(=O)O)N)S(=O)(=O)O
(2)InChI: InChI=1/C8H11NO9S3/c9-7-5-6(1-2-8(7)20(12,13)14)19(10,11)4-3-18-21(15,16)17/h1-2,5H,3-4,9H2,(H,12,13,14)(H,15,16,17)
(3)InChIKey: DBBOIFXMBBZYJA-UHFFFAOYAW