Ethyl 4-(2-ethoxy-2-oxoethyl)sulfanyl-3-nitrobenzoate
TL;DR: Ethyl 4-(2-ethoxy-2-oxoethyl)sulfanyl-3-nitrobenzoate (CAS 204863-52-5) is a chemical compound with molecular formula C13H15NO6S and molecular weight 313.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl 4-(2-ethoxy-2-oxoethyl)sulfanyl-3-nitrobenzoate
Also Known As: ethyl 4-(2-ethoxy-2-oxoethyl)sulfanyl-3-nitrobenzoate, ethyl 2-[4-(ethoxycarbonyl)-2-nitrophenylthio]acetate, Ethyl 4-((2-ethoxy-2-oxoethyl)thio)-3-nitrobenzoate, ethyl 4-[(2-ethoxy-2-oxoethyl)thio]-3-nitrobenzoate, Ethyl 4-(ethoxycarbonylmethylsulfanyl)-3-nitro-benzoate
| Molecular Formula | C13H15NO6S |
|---|---|
| Molecular Weight | 313.06 g/mol |
| LogP | 2.4267 |
| Topological Polar Surface Area | 95.74 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 7 |
| Exact Mass | 313.062 |
| Heavy Atoms | 21 |
| Complexity | 545.4631 |
Chemical Identifiers
| CAS Number | 204863-52-5 |
|---|---|
| SMILES | CCOC(=O)CSC1=C(C=C(C=C1)C(=O)OCC)[N+](=O)[O-] |
Product Overview
Ethyl 4-(2-ethoxy-2-oxoethyl)sulfanyl-3-nitrobenzoate (CAS 204863-52-5), with molecular formula C13H15NO6S and molecular weight 313.06 g/mol. IUPAC: ethyl 4-(2-ethoxy-2-oxoethyl)sulfanyl-3-nitrobenzoate.
Chemical Property Profile of Ethyl 4-(2-ethoxy-2-oxoethyl)sulfanyl-3-nitrobenzoate
Property Insights of Ethyl 4-(2-ethoxy-2-oxoethyl)sulfanyl-3-nitrobenzoate
The XLogP value of 2.4267 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Ethyl 4-(2-ethoxy-2-oxoethyl)sulfanyl-3-nitrobenzoate. The TPSA of 95.74 Ų falls within the moderate polarity range, balancing permeability and solubility for Ethyl 4-(2-ethoxy-2-oxoethyl)sulfanyl-3-nitrobenzoate. Following Lipinski's Rule of Five, Ethyl 4-(2-ethoxy-2-oxoethyl)sulfanyl-3-nitrobenzoate has 0 hydrogen bond donor(s) and 7 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 4-(2-ethoxy-2-oxoethyl)sulfanyl-3-nitrobenzoate?
The CAS number of Ethyl 4-(2-ethoxy-2-oxoethyl)sulfanyl-3-nitrobenzoate is 204863-52-5.
What is the molecular formula of Ethyl 4-(2-ethoxy-2-oxoethyl)sulfanyl-3-nitrobenzoate?
The molecular formula of Ethyl 4-(2-ethoxy-2-oxoethyl)sulfanyl-3-nitrobenzoate is C13H15NO6S.
What is the molecular weight of Ethyl 4-(2-ethoxy-2-oxoethyl)sulfanyl-3-nitrobenzoate?
The molecular weight of Ethyl 4-(2-ethoxy-2-oxoethyl)sulfanyl-3-nitrobenzoate is 313.06 g/mol.
Where can I buy Ethyl 4-(2-ethoxy-2-oxoethyl)sulfanyl-3-nitrobenzoate?
You can request a quote for Ethyl 4-(2-ethoxy-2-oxoethyl)sulfanyl-3-nitrobenzoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Ethyl 4-(2-ethoxy-2-oxoethyl)sulfanyl-3-nitrobenzoate?
Yes, KEHONG BIO provides custom synthesis services for Ethyl 4-(2-ethoxy-2-oxoethyl)sulfanyl-3-nitrobenzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.