Dimethyl 5-sulfoisophthalate sodium salt hydrate (3965-55-7)

The IUPAC name of 3,5-Bis(methoxycarbonyl)benzenesulfonic acid sodium salt is Sodium 3,5-bis(methoxycarbonyl)benzenesulfonate. With the CAS registry number 3965-55-7, it is also named as 1,3-Benzenedicarboxylic acid, 5-sulfo-, 1,3-dimethyl ester, sodium salt. The product's categories are Pharmaceutical Intermediates; Anionic Surfactants; Functional Materials; Sulfonate (Surfactants); Surfactants; Organic Building Blocks; Sulfonic / Sulfinic Acid Salts; Sulfur Compounds, and the other registry numbers are 219662-81-4; 221136-58-9; 442512-05-2; 50974-97-5; 51778-93-9; 56660-04-9; 67076-13-5; 76796-13-9. Besides, it is white amorphous powder, which should be sealed in dark, ventilated and dry place at room temperature. In addition, this chemical is mainly used for compounding Polyester. It also can be used as intermediates of macromolecule synthesis, organic synthesis and fine chemical. 

The other characteristics of 3,5-Bis(methoxycarbonyl)benzenesulfonic acid sodium salt can be summarized as: (1)ACD/LogP: 1.50; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2; (4)ACD/LogD (pH 7.4): -2; (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: 1; (11)Freely Rotating Bonds: 5; (12)Rotatable Bond Count: 5; (13)Exact Mass: 295.996668; (14)MonoIsotopic Mass: 295.996668; (15)Topological Polar Surface Area: 118; (16)Heavy Atom Count: 19; (17)Complexity: 404; (18)EINECS: 223-578-8; (19)Melting point: >300 °C; (20)Density: 1.458 g/cm³.

When you are using this chemical, please be cautious about it as the following: it is irritating to eyes. You should wear suitable protective clothing when use it. Moreover, in case of contact with eyes, please rinse immediately with plenty of water and seek medical advice.

People can use the following data to convert to the molecule structure.
(1)SMILES:[Na+].O=S([O-])(=O)c1cc(cc(C(=O)OC)c1)C(=O)OC
(2)InChI:InChI=1/C10H10O7S.Na/c1-16-9(11)6-3-7(10(12)17-2)5-8(4-6)18(13,14)15;/h3-5H,1-2H3,(H,13,14,15);/q;+1/p-1
(3)InChIKey:LLHSEQCZSNZLRI-REWHXWOFAV
(4)Std. InChI:InChI=1S/C10H10O7S.Na/c1-16-9(11)6-3-7(10(12)17-2)5-8(4-6)18(13,14)15;/h3-5H,1-2H3,(H,13,14,15);/q;+1/p-1
(5)Std. InChIKey:LLHSEQCZSNZLRI-UHFFFAOYSA-M

The toxicity data is as follows:

The IUPAC name of 3,5-Bis(methoxycarbonyl)benzenesulfonic acid sodium salt is Sodium 3,5-bis(methoxycarbonyl)benzenesulfonate. With the CAS registry number 3965-55-7, it is also named as 1,3-Benzenedicarboxylic acid, 5-sulfo-, 1,3-dimethyl ester, sodium salt. The product's categories are Pharmaceutical Intermediates; Anionic Surfactants; Functional Materials; Sulfonate (Surfactants); Surfactants; Organic Building Blocks; Sulfonic / Sulfinic Acid Salts; Sulfur Compounds, and the other registry numbers are 219662-81-4; 221136-58-9; 442512-05-2; 50974-97-5; 51778-93-9; 56660-04-9; 67076-13-5; 76796-13-9. Besides, it is white amorphous powder, which should be sealed in dark, ventilated and dry place at room temperature. In addition, this chemical is mainly used for compounding Polyester. It also can be used as intermediates of macromolecule synthesis, organic synthesis and fine chemical. 

The other characteristics of 3,5-Bis(methoxycarbonyl)benzenesulfonic acid sodium salt can be summarized as: (1)ACD/LogP: 1.50; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2; (4)ACD/LogD (pH 7.4): -2; (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: 1; (11)Freely Rotating Bonds: 5; (12)Rotatable Bond Count: 5; (13)Exact Mass: 295.996668; (14)MonoIsotopic Mass: 295.996668; (15)Topological Polar Surface Area: 118; (16)Heavy Atom Count: 19; (17)Complexity: 404; (18)EINECS: 223-578-8; (19)Melting point: >300 °C; (20)Density: 1.458 g/cm³.

When you are using this chemical, please be cautious about it as the following: it is irritating to eyes. You should wear suitable protective clothing when use it. Moreover, in case of contact with eyes, please rinse immediately with plenty of water and seek medical advice.

People can use the following data to convert to the molecule structure.
(1)SMILES:[Na+].O=S([O-])(=O)c1cc(cc(C(=O)OC)c1)C(=O)OC
(2)InChI:InChI=1/C10H10O7S.Na/c1-16-9(11)6-3-7(10(12)17-2)5-8(4-6)18(13,14)15;/h3-5H,1-2H3,(H,13,14,15);/q;+1/p-1
(3)InChIKey:LLHSEQCZSNZLRI-REWHXWOFAV
(4)Std. InChI:InChI=1S/C10H10O7S.Na/c1-16-9(11)6-3-7(10(12)17-2)5-8(4-6)18(13,14)15;/h3-5H,1-2H3,(H,13,14,15);/q;+1/p-1
(5)Std. InChIKey:LLHSEQCZSNZLRI-UHFFFAOYSA-M

The toxicity data is as follows: