4-Amino-benzenesulfonic acid monosodium salt

The IUPAC name of Benzenesulfonic acid,4-amino-, sodium salt (1:1) is sodium 4-aminobenzenesulfonate. With the CAS registry number 515-74-2, it is also named as 4-Aminobenzenesulfonic acid, monosodium salt; Sulfanilic acid monosodium salt. The product's categories is intermediates of dyes and pigments. It is flash crystal flake.

The other characteristics of this product can be summarized as: (1)ACD/LogP: -0.51; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -4; (4)ACD/LogD (pH 7.4): -4.01; (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: 4; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 2; (12)Rotatable Bond Count: 1; (13)Exact Mass: 194.996608; (14)MonoIsotopic Mass: 194.996608; (15)Topological Polar Surface Area: 91.6; (16)Heavy Atom Count: 12.

Preparation of Benzenesulfonic acid,4-amino-, sodium salt (1:1): It can be obtained by 4-(4-dimethylamino-phenylazo)-benzenesulfonic acid ; sodium-salt. This reaction needs reagent Zn and formic acid, and solvent methanol at temperature of 20 °C. The reaction time is 13 min. The yield is 55%. In this process, it can produce another product N,N-dimethyl-benzene-1,4-diamine.  

Uses of Benzenesulfonic acid,4-amino-, sodium salt (1:1): It is mainly used for rust prevention of wheat and other crops. It is also used as intermediates of dyes and pigments in the preparation of Acid Orange Ⅱ, Acid Yellow 2G, Acid Mordant Yellow Brown 4G, Mordant Dark Yellow GG, Direct Yellow GR, Reactive Yellow K-RN, red K-10B, Brilliant Red K-2G, purplish red, and purple K-DG K-3R, etc. In addition, it can be used in many organic synthesis. For example: It reacts with 2-chloro-3H-quinazolin-4-one to get C14H10N3O4S(1-)*Na(1+). This reaction needs solvent dimethylformamide at temperature of 80-100 °C. The yield is 57%.

People can use the following data to convert to the molecule structure.
1. Smiles: c1c(ccc(c1)N)S(=O)([O-])=O.[Na+];
2. InChI: InChI=1/C6H7NO3S.Na/c7-5-1-3-6(4-2-5)11(8,9)10;/h1-4H,7H2,(H,8,9,10);/q;+1/p-1.