3-{[(4-Methylphenyl)sulfonyl]oxy}-1-(4-nitrobenzyl)-1-azoniabicyclo[2.2.2]octane structure

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

CAS: 1026763-79-0
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.

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Safety Data Sheet (MSDS / SDS) View the Laboratory Chemical Safety Summary (LCSS) on PubChem — includes GHS classifications, hazard statements, first aid measures, and handling precautions.
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Chemical Property Profile of 3-{[(4-Methylphenyl)sulfonyl]oxy}-1-(4-nitrobenzyl)-1-azoniabicyclo[2.2.2]octane

XLogP
3.41772
TPSA (Topological Polar Surface Area)
86.51
Hydrogen Bond Donors
0
Hydrogen Bond Acceptors
5
Rotatable Bonds
6
Heavy Atoms
29
Complexity
994.3719
Exact Mass
417.1484
Monoisotopic Mass
417.1484
Data Source: Chemical property values are referenced from PubChem, the world's largest open chemistry database maintained by the National Center for Biotechnology Information (NCBI), U.S. National Library of Medicine.

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

What is the typical lead time for this product?
Lead time typically ranges from 3-7 business days for in-stock items. For larger quantities or custom orders, please contact us for specific lead times.
Can you provide samples for testing?
Yes, we offer sample quantities for quality testing. Please submit an inquiry with your requirements and we will arrange samples accordingly.
What documentation do you provide with the product?
We provide COA (Certificate of Analysis), MSDS (Material Safety Data Sheet), and technical data sheets with each shipment.
Do you ship internationally?
Yes, we ship to most countries worldwide. Shipping costs and delivery times vary by location. Please contact us for specific shipping information.

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.

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