Docusate sodium

The IUPAC name of Docusate sodium is sodium 1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate. With the CAS registry number 577-11-7, it is also named as Di-(2-ethylhexyl) sodium sulfosuccinate. The product's categories are Hair Care; Skin Care; Anionic Surfactants; Functional Materials; Sulfonate (Surfactants); Surfactants, and the other registry numbers are 105956-73-8; 106396-28-5; 110162-65-7; 113255-61-1; 130390-93-1; 135843-72-0; 138893-51-3; 141092-35-5; 201816-76-4; 202352-75-8, etc. Besides, it is odorless colorless to white waxy solid, which should be stored in sealed, cool and dry place at 2-8 °C. The chemical is stable, combustible, and incompatible with strong oxidizing agents. In addition, its molecular formula is C₂₀H₃₇NaO₇S and molecular weight is 444.56.

Physical properties about Docusate sodium are: (1)ACD/LogP: 5.964; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 2.47; (4)ACD/LogD (pH 7.4): 2.46; (5)ACD/BCF (pH 5.5): 6.43; (6)ACD/BCF (pH 7.4): 6.35; (7)ACD/KOC (pH 5.5): 13.39; (8)ACD/KOC (pH 7.4): 13.23; (9)#H bond acceptors: 7; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 18;

Preparation of Docusate sodium: this chemical can be prepared by Sodium metabisulfite and Diisooctyl maleate. Frist, you can use Diisooctyl maleate to react with aliphatic alcohol.



Then use the resultant to react with Sodium metabisulfite by heating.

Uses of Docusate sodium: this chemical is an anionic surfactant and a common ingredient in consumer products, especially laxatives of the stool softener type. It also can be used as surfactant in reverse micelle encapsulation studies. Similarly, it is a pesticide used popularly for crops of olives, almonds, wine grapes, corn and oranges. The product is an excellent emulsifier, detergent and penetrant that is used in textile industry.

When you are using this chemical, please be cautious about it as the following: it is irritating to eyes, respiratory system and skin. It is also harmful if swallowed and risk of serious damage to the eyes. In case of contact with eyes, please rinse immediately with plenty of water and seek medical advice. And you should wear suitable protective clothing, gloves and eye/face protection.

You can still convert the following datas into molecular structure:
(1)SMILES: [Na+].[O-]S(=O)(=O)C(C(=O)OCC(CC)CCCC)CC(=O)OCC(CC)CCCC
(2)InChI: InChI=1/C20H38O7S.Na/c1-5-9-11-16(7-3)14-26-19(21)13-18(28(23,24)25)20(22)27-15-17(8-4)12-10-6-2;/h16-18H,5-15H2,1-4H3,(H,23,24,25);/q;+1/p-1;
(3)InChIKey: APSBXTVYXVQYAB-REWHXWOFAT;

The toxicity data is as follows:;