4-Sulfocalix[6]arene Hydrate

Base Information

• Chemical Name: 4-Sulfocalix[6]arene Hydrate
• CAS No.: 102088-39-1
• Molecular Formula: C42H36 O24 S6
• Molecular Weight: 1117.13
• European Community (EC) Number: 678-488-5
• DSSTox Substance ID: DTXSID50369270
• Nikkaji Number: J721.832J
• Wikidata: Q82156318
• Mol file: 102088-39-1.mol

Synonyms:102088-39-1;4-Sulfocalix[6]arene Hydrate;4-Sulfocalix[6]arene;Hexahydroxycalix[6]arenehexasulfonic Acid;37,38,39,40,41,42-hexahydroxyheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaene-5,11,17,23,29,35-hexasulfonic acid;4-sulfonic calix[6]arene;Calix(6)arene-p-sulfonate;4-Sulphonic-calix[6]arene;4-Sulfocalix[6]arene, Hydrate;SCHEMBL15397119;DTXSID50369270;Hexasulfo(hexahydroxy)calix[6]arene;MFCD00143376;AKOS037647928;Calix[6]arene-4-sulfonic acid hydrate;AS-75342;Heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3,5,7(42),9,11,13(41),15,17,19(40),21,23,25(39),27,29,31(38),33,35-octadecaene-5,11,17,23,29,35-hexasulfonic acid, 37,38,39,40,41,42-hexahydroxy-;PD160524;CS-0329838;FT-0619470;4-Sulfocalix[6]arene (contains ca.15% water);T71532;1(2),3(2),5(2),7(2),9(2),11(2)-Hexahydroxy-1,3,5,7,9,11(1,3)-hexabenzenacyclododecaphane-1(5),3(5),5(5),7(5),9(5),11(5)-hexasulfonic acid;37,38,39,40,41,42-hexahydroxyheptacyclo[31.3.1.1(3),?.1?,(1)(3).1(1)?,(1)?.1(2)(1),(2)?.1(2)?,(3)(1)]dotetraconta-1(37),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33,35-octadecaene-5,11,17,23,29,35-hexasulfonic acid;37,38,39,40,41,42-hexahydroxyheptacyclo[31.3.1.1^{3,7.1^{9,13.1^{15,19.1^{21,25.1^{27,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaene-5,11,17,23,29,35-hexasulfonic acid;37,38,39,40,41,42-Hexahydroxyheptacyclo[31.3.1.1~3,7~.1~9,13~.1~15,19~.1~21,25~.1~27,31~]dotetraconta-1(37),3(42),4,6,9(41),10,12,15(40),16,18,21(39),22,24,27(38),28,30,33,35-octadecaene-5,11,17,23,29,35-hexasulfonic acid

Chemical Property of 4-Sulfocalix[6]arene Hydrate

Chemical Property:

• Melting Point: 246°C (dec.)
• Boiling Point: °Cat760mmHg
• PKA: -1.04±0.20(Predicted)
• Flash Point: °C
• PSA: 497.88000
• Density: 1.786 g/cm³
• LogP: 9.74340
• Storage Temp.: Sealed in dry,Room Temperature
• Water Solubility.: Soluble in water.
• XLogP3: 1.9
• Hydrogen Bond Donor Count: 12
• Hydrogen Bond Acceptor Count: 24
• Rotatable Bond Count: 6
• Exact Mass: 1115.9920791
• Heavy Atom Count: 72
• Complexity: 2060

Purity/Quality:

98%,99%, ^*data from raw suppliers

4-Sulfocalix[6]arene ^*data from reagent suppliers

Safty Information:

• Pictogram(s): R36/37/38:Irritating to eyes, respiratory system and skin.
• Hazard Codes: R36/37/38:Irritating to eyes, respiratory system and skin.
• Statements: 36/37/38
• Safety Statements: 26-36

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1C2=CC(=CC(=C2O)CC3=CC(=CC(=C3O)CC4=CC(=CC(=C4O)CC5=C(C(=CC(=C5)S(=O)(=O)O)CC6=C(C(=CC(=C6)S(=O)(=O)O)CC7=C(C1=CC(=C7)S(=O)(=O)O)O)O)O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O
• Uses: 4-Sulfocalix[6]arene (CAS# 102088-39-1) is a calixarene used as a chelating agent for the organophosphorus nerve agent soman (GD) and commonly-used nerve agent simulants.

Technology Process of 4-Sulfocalix[6]arene Hydrate

There total 5 articles about 4-Sulfocalix[6]arene Hydrate which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 80.0%

calix[6]arene (96107-95-8) → calix[6]arene-p-hexasulfonic acid (102088-39-1)

Guidance literature:

With sulfuric acid; at 60 ℃; for 24h;

DOI:10.1039/c2cc34670b

Reference yield:

C42H36O24S6*C6H14N2O2 → 2,6-diaminocaproic acid (70-54-2,923-27-3,6899-06-5,60103-30-2,60132-27-6,56-87-1,3506-25-0) + calix[6]arene-p-hexasulfonic acid (102088-39-1)

Guidance literature:

With disodium hydrogenphosphate; sodium dihydrogenphosphate; In water; at 25 ℃; Equilibrium constant; also at pH 1;

Reference yield:

C42H36O24S6*C6H14N4O2 → Arg (7200-25-1,25212-18-4) + calix[6]arene-p-hexasulfonic acid (102088-39-1)

Guidance literature:

With disodium hydrogenphosphate; sodium dihydrogenphosphate; In water; at 25 ℃; Equilibrium constant; also at pH 1;

upstream raw materials:

calix[6]arene

5,11,17,23,29,35-hexakis(tert-butyl)-37,38,39,40,41-hexakis(hydroxy)calix[6]arene

para-tert-butylphenol

Refernces

• 1、 Basilio, Nuno,Gomez, Borja,Garcia-Rio, Luis,Francisco, Vitor. "Using calixarenes to model polyelectrolyte surfactant nucleation sites". . p. 4570 - 4576. Retrieved 2013.
• 2、 Tauran, Yannick,Brioude, Arnaud,Shahgaldian, Patrick,Cumbo, Alessandro,Kim, Beomjoon,Perret, Florent,Coleman, Anthony W.,Montasser, Imed. "Calix-arene silver nanoparticles interactions with surfactants are charge, size and critical micellar concentration dependent". . p. 9483 - 9485. Retrieved 2012.
• 3、 Basiilio, Nuno,Garcia-Rio, Luis,Martiin-Pastor, Manuel. "Calixarene-based surfactants: Evidence of structural reorganization upon micellization". . p. 2404 - 2414. Retrieved 2012.
• 4、 De Assis,Abranches,Braga,Zu?iga,Sathicq,Romanelli,Sato,Fernandes. "P-Sulfonic acid calix[4]arene-functionalized alkyl-bridged organosilica in esterification reactions". . p. 24285 - 24289. Retrieved 2016.