11a-benzylsulfinyl-4-methyl-3,3-dioxo-2,5,5a,11b-tetrahydro-1H-naphtho[3,2-e][1]benzothiole-6,11-dione

Base Information

• Chemical Name: 11a-benzylsulfinyl-4-methyl-3,3-dioxo-2,5,5a,11b-tetrahydro-1H-naphtho[3,2-e][1]benzothiole-6,11-dione
• CAS No.: 125220-08-8
• Molecular Formula: C24H22 O5 S2
• Molecular Weight: 454.5585
• DSSTox Substance ID: DTXSID60925048
• Mol file: 125220-08-8.mol

Synonyms:BRN 4770944;125220-08-8;11a-benzylsulfinyl-4-methyl-3,3-dioxo-2,5,5a,11b-tetrahydro-1H-naphtho[3,2-e][1]benzothiole-6,11-dione;Anthra(2,1-b)thiophene-6,11-dione, 1,2,5,5a,11a,11b-hexahydro-4-methyl-11a-((phenylmethyl)sulfinyl)-, 3,3-dioxide;C24H22O5S2;Oprea1_549777;DTXSID60925048;STL324581;AKOS022104368;C24-H22-O5-S2;LS-20723;11a-(benzylsulfinyl)-4-methyl-1,2,5,5a,11a,11b-hexahydroanthra[2,1-b]thiophene-6,11-dione 3,3-dioxide;4-Methyl-11a-(phenylmethanesulfinyl)-5,5a,11a,11b-tetrahydro-1H-3lambda~6~-anthra[2,1-b]thiophene-3,3,6,11(2H)-tetrone

Chemical Property of 11a-benzylsulfinyl-4-methyl-3,3-dioxo-2,5,5a,11b-tetrahydro-1H-naphtho[3,2-e][1]benzothiole-6,11-dione

Chemical Property:

• Vapor Pressure: 1.1E-24mmHg at 25°C
• Boiling Point: 786.2°C at 760 mmHg
• Flash Point: 429.3°C
• Density: 1.48g/cm³
• XLogP3: 1.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 454.09086615
• Heavy Atom Count: 31
• Complexity: 953

Purity/Quality:

85.0-99.8% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C2C(CCS2(=O)=O)C3(C(C1)C(=O)C4=CC=CC=C4C3=O)S(=O)CC5=CC=CC=C5

Technology Process of 11a-benzylsulfinyl-4-methyl-3,3-dioxo-2,5,5a,11b-tetrahydro-1H-naphtho[3,2-e][1]benzothiole-6,11-dione

There total 2 articles about 11a-benzylsulfinyl-4-methyl-3,3-dioxo-2,5,5a,11b-tetrahydro-1H-naphtho[3,2-e][1]benzothiole-6,11-dione 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: 92.0%

5-isopropenyl-2,3-dihydrothiophene 1,1-dioxide (4055-17-8) + 2-benzylsulfinyl-1,4-naphthoquinone (125220-22-6) → 4-methyl-11a(α)-benzylsulfinyl-3,3,6,11-tetraoxo-1,2,5,5a,6,11,11a,11b-octahydrothieno<3,2-a>anthracene (125220-08-8)

Guidance literature:

In benzene; at 80 ℃; for 7h;

Reference yield:

2-(1,4-naphthoquinone)benzyl sulfide (89478-15-9) → 4-methyl-11a(α)-benzylsulfinyl-3,3,6,11-tetraoxo-1,2,5,5a,6,11,11a,11b-octahydrothieno<3,2-a>anthracene (125220-08-8)

Guidance literature:

Multi-step reaction with 2 steps

1: 92 percent / molybdenum pentachloride, 72percent C₄H₉CO₃H / benzene / 0.5 h / Ambient temperature

2: 92 percent / benzene / 7 h / 80 °C

With C₄H₉CO₃H; molybdenum(V) chloride; In benzene;

upstream raw materials:

5-isopropenyl-2,3-dihydrothiophene 1,1-dioxide

2-benzylsulfinyl-1,4-naphthoquinone

2-(1,4-naphthoquinone)benzyl sulfide