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Benzyl {[2-nitro-4-(methylsulfonyl)phenyl]sulfanyl}acetate
TL;DR: Benzyl {[2-nitro-4-(methylsulfonyl)phenyl]sulfanyl}acetate (CAS 526189-75-3) is a chemical compound with molecular formula C16H15NO6S2 and molecular weight 381.03 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
benzyl 2-(4-methylsulfonyl-2-nitrophenyl)sulfanylacetate
Also Known As: AS-871/41415373, benzyl 2-(4-methylsulfonyl-2-nitrophenyl)sulfanylacetate, benzyl {[2-nitro-4-(methylsulfonyl)phenyl]sulfanyl}acetate, benzyl 2-((4-(methylsulfonyl)-2-nitrophenyl)thio)acetate, phenylmethyl 2-[4-(methylsulfonyl)-2-nitrophenylthio]acetate
| Molecular Formula | C16H15NO6S2 |
|---|---|
| Molecular Weight | 381.03 g/mol |
| LogP | 2.8338 |
| Topological Polar Surface Area | 103.58 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 7 |
| Exact Mass | 381.0341 |
| Heavy Atoms | 25 |
| Complexity | 880.75287 |
Chemical Identifiers
| CAS Number | 526189-75-3 |
|---|---|
| SMILES | CS(=O)(=O)C1=CC(=C(C=C1)SCC(=O)OCC2=CC=CC=C2)[N+](=O)[O-] |
Product Overview
Benzyl {[2-nitro-4-(methylsulfonyl)phenyl]sulfanyl}acetate (CAS 526189-75-3), with molecular formula C16H15NO6S2 and molecular weight 381.03 g/mol. IUPAC: benzyl 2-(4-methylsulfonyl-2-nitrophenyl)sulfanylacetate.
Chemical Property Profile of Benzyl {[2-nitro-4-(methylsulfonyl)phenyl]sulfanyl}acetate
Property Insights of Benzyl {[2-nitro-4-(methylsulfonyl)phenyl]sulfanyl}acetate
The XLogP value of 2.8338 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Benzyl {[2-nitro-4-(methylsulfonyl)phenyl]sulfanyl}acetate. The TPSA of 103.58 Ų falls within the moderate polarity range, balancing permeability and solubility for Benzyl {[2-nitro-4-(methylsulfonyl)phenyl]sulfanyl}acetate. Following Lipinski's Rule of Five, Benzyl {[2-nitro-4-(methylsulfonyl)phenyl]sulfanyl}acetate 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 Benzyl {[2-nitro-4-(methylsulfonyl)phenyl]sulfanyl}acetate?
The CAS number of Benzyl {[2-nitro-4-(methylsulfonyl)phenyl]sulfanyl}acetate is 526189-75-3.
What is the molecular formula of Benzyl {[2-nitro-4-(methylsulfonyl)phenyl]sulfanyl}acetate?
The molecular formula of Benzyl {[2-nitro-4-(methylsulfonyl)phenyl]sulfanyl}acetate is C16H15NO6S2.
What is the molecular weight of Benzyl {[2-nitro-4-(methylsulfonyl)phenyl]sulfanyl}acetate?
The molecular weight of Benzyl {[2-nitro-4-(methylsulfonyl)phenyl]sulfanyl}acetate is 381.03 g/mol.
Where can I buy Benzyl {[2-nitro-4-(methylsulfonyl)phenyl]sulfanyl}acetate?
You can request a quote for Benzyl {[2-nitro-4-(methylsulfonyl)phenyl]sulfanyl}acetate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Benzyl {[2-nitro-4-(methylsulfonyl)phenyl]sulfanyl}acetate?
Yes, KEHONG BIO provides custom synthesis services for Benzyl {[2-nitro-4-(methylsulfonyl)phenyl]sulfanyl}acetate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.