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Benzenesulfonic acid,4-formyl-, sodium salt (1:1) (13736-22-6)

Identification
Name:Benzenesulfonic acid,4-formyl-, sodium salt (1:1)
Synonyms:Benzenesulfonicacid, 4-formyl-, sodium salt (9CI);Benzenesulfonic acid, p-formyl-, sodiumsalt (8CI);Sodium 4-formylbenzenesulfonate;Sodium benzaldehyde-p-sulfonate;Sodium p-formylbenzenesulfonate;
CAS:13736-22-6
EINECS: 237-309-7
Molecular Formula: C7H5NaO4S
Molecular Weight: 208.17
InChI: InChI=1/C7H6O4S.Na/c8-5-6-1-3-7(4-2-6)12(9,10)11;/h1-5H,(H,9,10,11);/q;+1/p-1
Molecular Structure: (C7H5NaO4S) Benzenesulfonicacid, 4-formyl-, sodium salt (9CI);Benzenesulfonic acid, p-formyl-, sodiumsalt (8CI);...
Properties
Density:g/cm3
Appearance:white crystal
Specification:

The Sodium 4-formylbenzenesulfonate with cas registry number of 13736-22-6, its system generated number is 0013736226. And its systematic name is sodium 4-formylbenzenesulfonate. And it is also named 4-Formylbenzenesulfonic acid sodium salt; benzenesulfonic acid, 4-formyl-, sodium salt (1:1).

Physical properties about this chemical are: (1)ACD/LogP: 0.34; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -3.16; (4)ACD/LogD (pH 7.4): -3.16; (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: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 79.82 Å2.

You can still convert the following datas into molecular structure: 
(1)SMILES:[Na+].O=S([O-])(=O)c1ccc(C=O)cc1;
(2)InChI:InChI=1/C7H6O4S.Na/c8-5-6-1-3-7(4-2-6)12(9,10)11;/h1-5H,(H,9,10,11);/q;+1/p-1;
(3)InChIKey:FZPPRCKGVCCJSG-REWHXWOFAO;
(4)Std. InChI:InChI=1S/C7H6O4S.Na/c8-5-6-1-3-7(4-2-6)12(9,10)11;/h1-5H,(H,9,10,11);/q;+1/p-1;
(5)Std. InChIKey:FZPPRCKGVCCJSG-UHFFFAOYSA-M.

Safety Data
 

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