2-(((17beta-Hydroxyestra-1,3,5(10)-trien-3-yl)oxy)methyl)-1,2-benzisothiazol-3(2H)-one 1,1-dioxide

Base Information

Chemical Name:2-(((17beta-Hydroxyestra-1,3,5(10)-trien-3-yl)oxy)methyl)-1,2-benzisothiazol-3(2H)-one 1,1-dioxide
CAS No.:157231-19-1
Molecular Formula:C26H29 N O5 S
Molecular Weight:467.586
Hs Code.:
UNII:AEF2Q624EL
DSSTox Substance ID:DTXSID40935645
Nikkaji Number:J609.489I
Wikipedia:Estradiol_3-saccharinylmethyl_ether
Wikidata:Q55611069

Synonyms:AEF2Q624EL;Estradiol 3-saccharinylmethyl ether;157231-19-1;1,2-Benzisothiazol-3(2H)-one, 2-((((17beta)-17-hydroxyestra-1,3,5(10)-trien-3-yl)oxy)methyl)-, 1,1-dioxide;2-(((17beta-Hydroxyestra-1,3,5(10)-trien-3-yl)oxy)methyl)-1,2-benzisothiazol-3(2H)-one 1,1-dioxide;UNII-AEF2Q624EL;DTXSID40935645;C26-H29-N-O5-S;2-[[(8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxymethyl]-1,1-dioxo-1,2-benzothiazol-3-one;2,3-Dihydro-3-oxo-2-[[[17beta-hydroxyestra-1,3,5(10)-trien-3-yl]oxy]methyl]-1,2-benzisothiazole 1,1-dioxide;2-[[[(17beta)-17-Hydroxyestra-1,3,5(10)-trien-3-yl]oxy]methyl]-1,2-benzisothiazol-3(2H)-one 1,1-dioxide

Suppliers and Price of 2-(((17beta-Hydroxyestra-1,3,5(10)-trien-3-yl)oxy)methyl)-1,2-benzisothiazol-3(2H)-one 1,1-dioxide

Supply Marketing:

Business phase:: The product has achieved commercial mass production^*data from LookChem market partment

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Chemical Property of 2-(((17beta-Hydroxyestra-1,3,5(10)-trien-3-yl)oxy)methyl)-1,2-benzisothiazol-3(2H)-one 1,1-dioxide

Chemical Property:

Vapor Pressure:5.47E-19mmHg at 25°C
Boiling Point:672.2°Cat760mmHg
Flash Point:360.4°C
Density:1.347g/cm³
XLogP3:3.5
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:5
Rotatable Bond Count:3
Exact Mass:467.17664420
Heavy Atom Count:33
Complexity:886

Purity/Quality:

Safty Information:

Pictogram(s):
Hazard Codes:

MSDS Files:: SDS file from LookChem

Useful:

Canonical SMILES:CC12CCC3C(C1CCC2O)CCC4=C3C=CC(=C4)OCN5C(=O)C6=CC=CC=C6S5(=O)=O
Isomeric SMILES:C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C3C=CC(=C4)OCN5C(=O)C6=CC=CC=C6S5(=O)=O

Technology Process of 2-(((17beta-Hydroxyestra-1,3,5(10)-trien-3-yl)oxy)methyl)-1,2-benzisothiazol-3(2H)-one 1,1-dioxide

There total 3 articles about 2-(((17beta-Hydroxyestra-1,3,5(10)-trien-3-yl)oxy)methyl)-1,2-benzisothiazol-3(2H)-one 1,1-dioxide 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: 70.0%

: 50-28-2
estradiol

: 13947-21-2
N-chloromethylsaccharin

: 157231-19-1
17β-estradiol 3'-(saccharinylmethyl) ether

Guidance literature:: With potassium carbonate; sodium iodide; In acetone; for 48h; Ambient temperature;
DOI:10.1002/jps.2600831022

Reference yield:

: 13947-20-1
N-(hydroxymethyl)saccharin

: 157231-19-1
17β-estradiol 3'-(saccharinylmethyl) ether

Guidance literature:: Multi-step reaction with 2 steps

1: 86 percent / PCl₅ / diethyl ether / 3 h / Ambient temperature

2: 70 percent / K₂CO₃, NaI / acetone / 48 h / Ambient temperature

With phosphorus pentachloride; potassium carbonate; sodium iodide; In diethyl ether; acetone;
DOI:10.1002/jps.2600831022

Reference yield:

: 81-07-2
saccharin

: 157231-19-1
17β-estradiol 3'-(saccharinylmethyl) ether

Guidance literature:: Multi-step reaction with 3 steps

1: 86 percent / Ambient temperature

2: 86 percent / PCl₅ / diethyl ether / 3 h / Ambient temperature

3: 70 percent / K₂CO₃, NaI / acetone / 48 h / Ambient temperature

With phosphorus pentachloride; potassium carbonate; sodium iodide; In diethyl ether; acetone;
DOI:10.1002/jps.2600831022