Ethyl 9-oxo-3-(phenylsulphonyl)-9H-thioxanthene-1-carboxylate
TL;DR: Ethyl 9-oxo-3-(phenylsulphonyl)-9H-thioxanthene-1-carboxylate (CAS 81116-48-5) is a chemical compound with molecular formula C22H16O5S2 and molecular weight 424.04 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl 3-(benzenesulfonyl)-9-oxothioxanthene-1-carboxylate
Also Known As: EINECS 279-690-2, Ethyl 9-oxo-3-(phenylsulphonyl)-9H-thioxanthene-1-carboxylate, ethyl9-oxo-3-9h-thioxanthene-1-carboxylate, ethyl9-oxo-3- -9H-thioxanthene-1-carboxylate, ethyl 3-(benzenesulfonyl)-9-oxothioxanthene-1-carboxylate
| Molecular Formula | C22H16O5S2 |
|---|---|
| Molecular Weight | 424.04 g/mol |
| LogP | 4.4242 |
| Topological Polar Surface Area | 77.51 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 4 |
| Exact Mass | 424.0439 |
| Heavy Atoms | 29 |
| Complexity | 1404.1206 |
Chemical Identifiers
| CAS Number | 81116-48-5 |
|---|---|
| SMILES | CCOC(=O)C1=C2C(=CC(=C1)S(=O)(=O)C3=CC=CC=C3)SC4=CC=CC=C4C2=O |
Product Overview
Ethyl 9-oxo-3-(phenylsulphonyl)-9H-thioxanthene-1-carboxylate (CAS 81116-48-5), with molecular formula C22H16O5S2 and molecular weight 424.04 g/mol. IUPAC: ethyl 3-(benzenesulfonyl)-9-oxothioxanthene-1-carboxylate.
Chemical Property Profile of Ethyl 9-oxo-3-(phenylsulphonyl)-9H-thioxanthene-1-carboxylate
Property Insights of Ethyl 9-oxo-3-(phenylsulphonyl)-9H-thioxanthene-1-carboxylate
The XLogP value of 4.4242 indicates that Ethyl 9-oxo-3-(phenylsulphonyl)-9H-thioxanthene-1-carboxylate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 77.51 Ų falls within the moderate polarity range, balancing permeability and solubility for Ethyl 9-oxo-3-(phenylsulphonyl)-9H-thioxanthene-1-carboxylate. Following Lipinski's Rule of Five, Ethyl 9-oxo-3-(phenylsulphonyl)-9H-thioxanthene-1-carboxylate has 0 hydrogen bond donor(s) and 6 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Ethyl 9-oxo-3-(phenylsulphonyl)-9H-thioxanthene-1-carboxylate?
The CAS number of Ethyl 9-oxo-3-(phenylsulphonyl)-9H-thioxanthene-1-carboxylate is 81116-48-5.
What is the molecular formula of Ethyl 9-oxo-3-(phenylsulphonyl)-9H-thioxanthene-1-carboxylate?
The molecular formula of Ethyl 9-oxo-3-(phenylsulphonyl)-9H-thioxanthene-1-carboxylate is C22H16O5S2.
What is the molecular weight of Ethyl 9-oxo-3-(phenylsulphonyl)-9H-thioxanthene-1-carboxylate?
The molecular weight of Ethyl 9-oxo-3-(phenylsulphonyl)-9H-thioxanthene-1-carboxylate is 424.04 g/mol.
Where can I buy Ethyl 9-oxo-3-(phenylsulphonyl)-9H-thioxanthene-1-carboxylate?
You can request a quote for Ethyl 9-oxo-3-(phenylsulphonyl)-9H-thioxanthene-1-carboxylate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Ethyl 9-oxo-3-(phenylsulphonyl)-9H-thioxanthene-1-carboxylate?
Yes, KEHONG BIO provides custom synthesis services for Ethyl 9-oxo-3-(phenylsulphonyl)-9H-thioxanthene-1-carboxylate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.