The Sodium 3,5-chloro-6-hydroxybenzenesulfonate, with the CAS registry number 54970-72-8 and EINECS registry number 259-416-8, has the systematic name of sodium 3,5-dichloro-2-hydroxybenzenesulfonate. It belongs to the following product categories: API intermediates; Enzyme substrates. And the molecular formula of the chemical is C6H3Cl2NaO4S.
The characteristics of Sodium 3,5-chloro-6-hydroxybenzenesulfonate are as followings: (1)ACD/LogP: 2.88; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.62; (4)ACD/LogD (pH 7.4): -0.86; (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: 2; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 71.98 Å2.
You should be cautious while dealing with this chemical. It irritates to eyes and skin. Therefore, you had better take the following instructions: Avoid contact with skin and eyes.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: [Na+].Clc1cc(Cl)cc(c1O)S([O-])(=O)=O
(2)InChI: InChI=1/C6H4Cl2O4S.Na/c7-3-1-4(8)6(9)5(2-3)13(10,11)12;/h1-2,9H,(H,10,11,12);/q;+1/p-1
(3)InChIKey: NMWCVZCSJHJYFW-REWHXWOFAU
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