![3-{[(4-Methylphenyl)sulfonyl]oxy}-1-(4-nitrobenzyl)-1-azoniabicyclo[2.2.2]octane structure](/static/products/1026/1026763-79-0.webp)
3-{[(4-Methylphenyl)sulfonyl]oxy}-1-(4-nitrobenzyl)-1-azoniabicyclo[2.2.2]octane
TL;DR: 3-{[(4-Methylphenyl)sulfonyl]oxy}-1-(4-nitrobenzyl)-1-azoniabicyclo[2.2.2]octane (CAS 1026763-79-0) is a chemical compound with molecular formula C21H25N2O5S+ and molecular weight 417.15 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[1-[(4-nitrophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 4-methylbenzenesulfonate
Also Known As: 3-{[(4-methylphenyl)sulfonyl]oxy}-1-(4-nitrobenzyl)-1-azoniabicyclo[2.2.2]octane, [1-[(4-nitrophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 4-methylbenzenesulfonate, 3-[[(4-Methylphenyl)sulfonyl]oxy]-1-[(4-nitrophenyl)methyl]-1-azoniabicyclo[2.2.2]octane, 3-[(4-Methylbenzene-1-sulfonyl)oxy]-1-[(4-nitrophenyl)methyl]-1-azabicyclo[2.2.2]octan-1-ium
| Molecular Formula | C21H25N2O5S+ |
|---|---|
| Molecular Weight | 417.15 g/mol |
| LogP | 3.41772 |
| Topological Polar Surface Area | 86.51 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 6 |
| Exact Mass | 417.1484 |
| Heavy Atoms | 29 |
| Complexity | 994.3719 |
Chemical Identifiers
| CAS Number | 1026763-79-0 |
|---|---|
| SMILES | CC1=CC=C(C=C1)S(=O)(=O)OC2C[N+]3(CCC2CC3)CC4=CC=C(C=C4)[N+](=O)[O-] |
Product Overview
3-{[(4-Methylphenyl)sulfonyl]oxy}-1-(4-nitrobenzyl)-1-azoniabicyclo[2.2.2]octane (CAS 1026763-79-0), with molecular formula C21H25N2O5S+ and molecular weight 417.15 g/mol. IUPAC: [1-[(4-nitrophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 4-methylbenzenesulfonate.
Chemical Property Profile of 3-{[(4-Methylphenyl)sulfonyl]oxy}-1-(4-nitrobenzyl)-1-azoniabicyclo[2.2.2]octane
Property Insights of 3-{[(4-Methylphenyl)sulfonyl]oxy}-1-(4-nitrobenzyl)-1-azoniabicyclo[2.2.2]octane
The XLogP value of 3.41772 indicates that 3-{[(4-Methylphenyl)sulfonyl]oxy}-1-(4-nitrobenzyl)-1-azoniabicyclo[2.2.2]octane is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 86.51 Ų falls within the moderate polarity range, balancing permeability and solubility for 3-{[(4-Methylphenyl)sulfonyl]oxy}-1-(4-nitrobenzyl)-1-azoniabicyclo[2.2.2]octane. Following Lipinski's Rule of Five, 3-{[(4-Methylphenyl)sulfonyl]oxy}-1-(4-nitrobenzyl)-1-azoniabicyclo[2.2.2]octane has 0 hydrogen bond donor(s) and 5 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 3-{[(4-Methylphenyl)sulfonyl]oxy}-1-(4-nitrobenzyl)-1-azoniabicyclo[2.2.2]octane?
The CAS number of 3-{[(4-Methylphenyl)sulfonyl]oxy}-1-(4-nitrobenzyl)-1-azoniabicyclo[2.2.2]octane is 1026763-79-0.
What is the molecular formula of 3-{[(4-Methylphenyl)sulfonyl]oxy}-1-(4-nitrobenzyl)-1-azoniabicyclo[2.2.2]octane?
The molecular formula of 3-{[(4-Methylphenyl)sulfonyl]oxy}-1-(4-nitrobenzyl)-1-azoniabicyclo[2.2.2]octane is C21H25N2O5S+.
What is the molecular weight of 3-{[(4-Methylphenyl)sulfonyl]oxy}-1-(4-nitrobenzyl)-1-azoniabicyclo[2.2.2]octane?
The molecular weight of 3-{[(4-Methylphenyl)sulfonyl]oxy}-1-(4-nitrobenzyl)-1-azoniabicyclo[2.2.2]octane is 417.15 g/mol.
Where can I buy 3-{[(4-Methylphenyl)sulfonyl]oxy}-1-(4-nitrobenzyl)-1-azoniabicyclo[2.2.2]octane?
You can request a quote for 3-{[(4-Methylphenyl)sulfonyl]oxy}-1-(4-nitrobenzyl)-1-azoniabicyclo[2.2.2]octane directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-{[(4-Methylphenyl)sulfonyl]oxy}-1-(4-nitrobenzyl)-1-azoniabicyclo[2.2.2]octane?
Yes, KEHONG BIO provides custom synthesis services for 3-{[(4-Methylphenyl)sulfonyl]oxy}-1-(4-nitrobenzyl)-1-azoniabicyclo[2.2.2]octane and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.