![2-[(4-Methylphenyl)thio]-5-nitrobenzyl octanoate structure](/static/products/331/331460-08-3.png)
2-[(4-Methylphenyl)thio]-5-nitrobenzyl octanoate
TL;DR: 2-[(4-Methylphenyl)thio]-5-nitrobenzyl octanoate (CAS 331460-08-3) is a chemical compound with molecular formula C22H27NO4S and molecular weight 401.17 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methyl octanoate
Also Known As: 2-[(4-methylphenyl)thio]-5-nitrobenzyl octanoate, 5-nitro-2-[(4-methylphenyl)sulfanyl]benzyl octanoate, AA-768/31128058, [2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methyl octanoate
| Molecular Formula | C22H27NO4S |
|---|---|
| Molecular Weight | 401.17 g/mol |
| LogP | 6.45812 |
| Topological Polar Surface Area | 69.44 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 11 |
| Exact Mass | 401.16608 |
| Heavy Atoms | 28 |
| Complexity | 789.6238 |
Chemical Identifiers
| CAS Number | 331460-08-3 |
|---|---|
| SMILES | CCCCCCCC(=O)OCC1=C(C=CC(=C1)[N+](=O)[O-])SC2=CC=C(C=C2)C |
Product Overview
2-[(4-Methylphenyl)thio]-5-nitrobenzyl octanoate (CAS 331460-08-3), with molecular formula C22H27NO4S and molecular weight 401.17 g/mol. IUPAC: [2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methyl octanoate.
Chemical Property Profile of 2-[(4-Methylphenyl)thio]-5-nitrobenzyl octanoate
Property Insights of 2-[(4-Methylphenyl)thio]-5-nitrobenzyl octanoate
The XLogP value of 6.45812 indicates that 2-[(4-Methylphenyl)thio]-5-nitrobenzyl octanoate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 69.44 Ų falls within the moderate polarity range, balancing permeability and solubility for 2-[(4-Methylphenyl)thio]-5-nitrobenzyl octanoate. Following Lipinski's Rule of Five, 2-[(4-Methylphenyl)thio]-5-nitrobenzyl octanoate has 0 hydrogen bond donor(s) and 5 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 2-[(4-Methylphenyl)thio]-5-nitrobenzyl octanoate?
The CAS number of 2-[(4-Methylphenyl)thio]-5-nitrobenzyl octanoate is 331460-08-3.
What is the molecular formula of 2-[(4-Methylphenyl)thio]-5-nitrobenzyl octanoate?
The molecular formula of 2-[(4-Methylphenyl)thio]-5-nitrobenzyl octanoate is C22H27NO4S.
What is the molecular weight of 2-[(4-Methylphenyl)thio]-5-nitrobenzyl octanoate?
The molecular weight of 2-[(4-Methylphenyl)thio]-5-nitrobenzyl octanoate is 401.17 g/mol.
Where can I buy 2-[(4-Methylphenyl)thio]-5-nitrobenzyl octanoate?
You can request a quote for 2-[(4-Methylphenyl)thio]-5-nitrobenzyl octanoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-[(4-Methylphenyl)thio]-5-nitrobenzyl octanoate?
Yes, KEHONG BIO provides custom synthesis services for 2-[(4-Methylphenyl)thio]-5-nitrobenzyl octanoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.