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Cas Database

Name	Sodium 4-formylbenzenesulfonate	EINECS	237-309-7
CAS No.	13736-22-6	Density	N/A
PSA	82.65000	LogP	1.48400
Solubility	N/A	Melting Point	N/A
Formula	C₇H₅NaO₄S	Boiling Point	N/A
Molecular Weight	208.17	Flash Point	N/A
Transport Information	N/A	Appearance	white crystal
Safety		Risk Codes	N/A
Molecular Structure		Hazard Symbols	N/A
Synonyms	Benzenesulfonicacid, 4-formyl-, sodium salt (9CI);Benzenesulfonic acid, p-formyl-, sodiumsalt (8CI);Sodium 4-formylbenzenesulfonate;Sodium benzaldehyde-p-sulfonate;Sodium p-formylbenzenesulfonate;	Article Data	6

Sodium 4-formylbenzenesulfonate Synthetic route

: 2695-37-6
sodium 4-styrenesulfonate

: 13736-22-6
sodium 4-carboxy-benzenesulfonate

Conditions

Conditions	Yield
With ammonium cerium (IV) nitrate; [Ru(dmp)2(H2O)2](PF6)2; water-d2 at 20℃; for 3h; Inert atmosphere;
With triiron dodecarbonyl; tris(2,2'-bipyridyl)ruthenium dichloride; bis(2-phenylpyridinato)(2,2'-bipyridine)iridium(III) hexafluorophosphate; [Ru(TPA)(H2O)2](BPh4)2; water In tetrahydrofuran at 20℃; for 18h; Inert atmosphere; Irradiation;
With tris(2,2'-bipyridyl)ruthenium dichloride; chloropentamminecobalt(III)(2+); diaqua(tris(2-pyridylmethyl)amine)ruthenium(II)(2+) In water-d2 at 24.84℃; Irradiation;
With sodium persulfate; C29H22Cl2FeN6O(2+)*2NO3(1-) at 49.84℃; for 3h; Catalytic behavior;

: 2695-37-6
sodium 4-styrenesulfonate

A: 13736-22-6
sodium 4-carboxy-benzenesulfonate

B: sodium 4-(1,2-dihydroxyethyl)benzenesulfonate

Conditions

Conditions	Yield
With ammonium cerium (IV) nitrate; water-d2 at 20℃; for 3h; Inert atmosphere;
With tris(bipyridine)ruthenium(II) dichloride hexahydrate; methyl viologen dichloride hydrate; C54H36F10Fe2N8O3(2+)*2CF3O3S(1-); oxygen In aq. buffer for 22h; pH=4; Catalytic behavior; Quantum yield; Kinetics; Irradiation;	A 12.7 %Spectr. B 11.7 %Spectr.

: 2695-37-6
sodium 4-styrenesulfonate

A: 13736-22-6
sodium 4-carboxy-benzenesulfonate

B: sodium 4-(1,2-dihydroxyethyl)benzenesulfonate

C: sodium 4-(oxiranyl)benzenesulfonate

Conditions

Conditions	Yield
With tris(2,2’-bipyridine)ruthenium(II); laccase LAC3 from Trametes sp. C30; oxygen for 6h; pH=6; pH-value; Reagent/catalyst; Irradiation; Inert atmosphere; Glovebox; Enzymatic reaction;

: 2695-37-6
sodium 4-styrenesulfonate

A: 13736-22-6
sodium 4-carboxy-benzenesulfonate

B: sodium 4-(oxiranyl)benzenesulfonate

Conditions

Conditions	Yield
With tris(bipyridine)ruthenium(II) dichloride hexahydrate; methyl viologen dichloride hydrate; C54H36F10Fe2N8O3(2+)*2CF3O3S(1-); oxygen In aq. buffer for 22h; pH=6; Catalytic behavior; Irradiation;	A 10.5 %Spectr. B 10.7 %Spectr.

: 13736-22-6
sodium 4-carboxy-benzenesulfonate

: 13297-17-1
3-methyl-2-acetylquinoxaline-1,4-dioxide

: C18H13N2O6S(1-)*Na(1+)

Conditions

Conditions	Yield
With sodium carbonate In water at 30℃; for 5h;	77.9%

: 1122-62-9
2-acetylpyridine

: 13736-22-6
sodium 4-carboxy-benzenesulfonate

: 1559041-58-5
sodium 4-(2,2’:6’,2”-terpyridin-4'-yl)benzenesulfonate

Conditions

Conditions	Yield
With ammonia; sodium hydroxide In ethanol at 0 - 5℃; for 3h;	53%

: 13736-22-6
sodium 4-carboxy-benzenesulfonate

: 69251-24-7
[1-(5,6,7,8-tetrahydro-5,5,8,8-tetramethyl-2-naphthyl)-ethyl]-triphenylphosphonium bromide

: 87719-34-4
sodium p-<(E)-2-(5,6,7,8-tetrahydro-5,5,8,8-tetramethyl-2-naphthyl)propenyl>benzenesulfonate

Conditions

Conditions	Yield
With sodium hydride 1.) DMF, 0 deg C, 1 h, 2.) DMF, room temperature, 3 h; Yield given. Multistep reaction;

: 13736-22-6
sodium 4-carboxy-benzenesulfonate

: 89471-12-5
ethyl p-<(E)-2-(5,6,7,8-tetrahydro-5,5,8,8-tetramethyl-2-naphthyl)propenyl>benzenesulfonate

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: 1.) sodium hydride / 1.) DMF, 0 deg C, 1 h, 2.) DMF, room temperature, 3 h 2: 87 percent / CH2Cl2 / 45 h / Ambient temperature View Scheme

: 13736-22-6
sodium 4-carboxy-benzenesulfonate

: 89471-13-6
N-ethyl p-<(E)-2-(5,6,7,8-tetrahydro-5,5,8,8-tetramethyl-2-naphthyl)propenyl>benzenesulfonamide

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: 1.) sodium hydride / 1.) DMF, 0 deg C, 1 h, 2.) DMF, room temperature, 3 h 2: 1.) thionyl chloride / 1.) DMF, 30 min, 2.) 1 h, DMF View Scheme

: 13736-22-6
sodium 4-carboxy-benzenesulfonate

: 85822-16-8
4-formylbenzene-1-sulfonyl chloride

Conditions

Conditions	Yield
With thionyl chloride for 0.5h; Heating / reflux;

Sodium 4-formylbenzenesulfonate 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.

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