1-(Phenylsulfonyl)-1H-indole-2-carboxylic acid

Base Information

• Chemical Name: 1-(Phenylsulfonyl)-1H-indole-2-carboxylic acid
• CAS No.: 40899-93-2
• Molecular Formula: C15H11 N O4 S
• Molecular Weight: 301.323
• Hs Code.: 2933990090
• DSSTox Substance ID: DTXSID90379898
• Wikidata: Q82169924
• Mol file: 40899-93-2.mol

Synonyms:1-(Phenylsulfonyl)-1H-indole-2-carboxylic acid;40899-93-2;1-(benzenesulfonyl)indole-2-carboxylic Acid;1-(benzenesulfonyl)-1H-indole-2-carboxylic acid;1-(PHENYLSULFONYL)-1H-INDOLE-2-CARBOXYLICACID;Oprea1_212000;SCHEMBL4121234;DTXSID90379898;QIWDUGKJAHJRAE-UHFFFAOYSA-N;MFCD03086089;1-benzenesulfonylindole-2-carboxylic acid;MS-22144;FT-0605857;J-503594;1-(Phenylsulfonyl)-1H-indole-2-carboxylic acid, AldrichCPR

Chemical Property of 1-(Phenylsulfonyl)-1H-indole-2-carboxylic acid

Chemical Property:

• Vapor Pressure: 7.27E-14mmHg at 25°C
• Melting Point: 170oC
• Boiling Point: 570.7oC at 760 mmHg
• PKA: 3.67±0.30(Predicted)
• Flash Point: 299oC
• PSA: 84.75000
• Density: 1.4g/cm3
• LogP: 3.65730
• XLogP3: 3.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 301.04087901
• Heavy Atom Count: 21
• Complexity: 492

Purity/Quality:

98%min ^*data from raw suppliers

1-(PHENYLSULFONYL)-1H-INDOLE-2-CARBOXYLICACID 95 ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi:Irritant
• Statements: R36/37/38:Irritating to eyes, respiratory system and skin.
• Safety Statements: S26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.; S37/39:Wear suitable g

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)S(=O)(=O)N2C3=CC=CC=C3C=C2C(=O)O

Technology Process of 1-(Phenylsulfonyl)-1H-indole-2-carboxylic acid

There total 13 articles about 1-(Phenylsulfonyl)-1H-indole-2-carboxylic acid 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: 89.0%

ethyl 1-(phenylsulfonyl)-1H-indole-2-carboxylate (40899-92-1) → 1-(phenylsulfonyl)-1H-indole-2-carboxylic acid (40899-93-2)

Guidance literature:

With sodium hydroxide; In ethanol; at 20 ℃; for 3h;

Reference yield: 79.0%

1-benzenesulfonylindole (40899-71-6) + carbon dioxide (124-38-9,18923-20-1) → 1-(phenylsulfonyl)-1H-indole-2-carboxylic acid (40899-93-2)

Guidance literature:

1-benzenesulfonylindole; With n-butyllithium; In tetrahydrofuran; hexane; at -78 ℃; for 1h;

carbon dioxide; In tetrahydrofuran; hexane; at -78 - 20 ℃;

DOI:10.1021/jm058033i

Reference yield: 51.0%

carbon dioxide (124-38-9,18923-20-1) + 2-iodo-1-(phenylsulfonyl)-1H-indole (99275-44-2) → 1-(phenylsulfonyl)-1H-indole-2-carboxylic acid (40899-93-2)

Guidance literature:

With ethylmagnesium bromide; In tetrahydrofuran; 1.) 0 deg C, 30 min, r.t., 30 min; 2.) r.t., overnight;

DOI:10.3987/com-95-s31

upstream raw materials:

carbon dioxide

2-iodo-1-(phenylsulfonyl)-1H-indole

1-benzenesulfonylindole

ethyl 1-(phenylsulfonyl)-1H-indole-2-carboxylate

Downstream raw materials:

1-Benzenesulfonyl-1H-indole-2-carboxylic acid diethylamide

methyl 1-(phenylsulfonyl)-1H-indole-2-carboxylate

1-phenylsulfonyl-1H-2-indolecarboxylic acid chloride

1-benzenesulfonyl-1H-indole-2-carboxylic acid hydrazide