4-Ethoxycarbonylmethylsulfanyl-3-nitrobenzoic acid
TL;DR: 4-Ethoxycarbonylmethylsulfanyl-3-nitrobenzoic acid (CAS 204863-51-4) is a chemical compound with molecular formula C11H11NO6S and molecular weight 285.03 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-(2-ethoxy-2-oxoethyl)sulfanyl-3-nitrobenzoic acid
Also Known As: starbld0005999, 4-ethoxycarbonylmethylsulfanyl-3-nitrobenzoic acid, 4-((2-Ethoxy-2-oxoethyl)thio)-3-nitrobenzoic acid, 4-(2-ethoxy-2-oxoethyl)sulfanyl-3-nitrobenzoic acid, 4-[(2-ETHOXY-2-OXOETHYL)SULFANYL]-3-NITROBENZOIC ACID
| Molecular Formula | C11H11NO6S |
|---|---|
| Molecular Weight | 285.03 g/mol |
| LogP | 1.9482 |
| Topological Polar Surface Area | 106.74 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 6 |
| Exact Mass | 285.0307 |
| Heavy Atoms | 19 |
| Complexity | 515.9069 |
Chemical Identifiers
| CAS Number | 204863-51-4 |
|---|---|
| SMILES | CCOC(=O)CSC1=C(C=C(C=C1)C(=O)O)[N+](=O)[O-] |
Product Overview
4-Ethoxycarbonylmethylsulfanyl-3-nitrobenzoic acid (CAS 204863-51-4), with molecular formula C11H11NO6S and molecular weight 285.03 g/mol. IUPAC: 4-(2-ethoxy-2-oxoethyl)sulfanyl-3-nitrobenzoic acid.
Chemical Property Profile of 4-Ethoxycarbonylmethylsulfanyl-3-nitrobenzoic acid
Property Insights of 4-Ethoxycarbonylmethylsulfanyl-3-nitrobenzoic acid
The XLogP value of 1.9482 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 4-Ethoxycarbonylmethylsulfanyl-3-nitrobenzoic acid. The TPSA of 106.74 Ų falls within the moderate polarity range, balancing permeability and solubility for 4-Ethoxycarbonylmethylsulfanyl-3-nitrobenzoic acid. Following Lipinski's Rule of Five, 4-Ethoxycarbonylmethylsulfanyl-3-nitrobenzoic acid has 1 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 4-Ethoxycarbonylmethylsulfanyl-3-nitrobenzoic acid?
The CAS number of 4-Ethoxycarbonylmethylsulfanyl-3-nitrobenzoic acid is 204863-51-4.
What is the molecular formula of 4-Ethoxycarbonylmethylsulfanyl-3-nitrobenzoic acid?
The molecular formula of 4-Ethoxycarbonylmethylsulfanyl-3-nitrobenzoic acid is C11H11NO6S.
What is the molecular weight of 4-Ethoxycarbonylmethylsulfanyl-3-nitrobenzoic acid?
The molecular weight of 4-Ethoxycarbonylmethylsulfanyl-3-nitrobenzoic acid is 285.03 g/mol.
Where can I buy 4-Ethoxycarbonylmethylsulfanyl-3-nitrobenzoic acid?
You can request a quote for 4-Ethoxycarbonylmethylsulfanyl-3-nitrobenzoic acid directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-Ethoxycarbonylmethylsulfanyl-3-nitrobenzoic acid?
Yes, KEHONG BIO provides custom synthesis services for 4-Ethoxycarbonylmethylsulfanyl-3-nitrobenzoic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.