Dimethyl 2,2'-(1,2-ethynediyl)bis(5-nitrobenzenesulfonate)
TL;DR: Dimethyl 2,2'-(1,2-ethynediyl)bis(5-nitrobenzenesulfonate) (CAS 299927-32-5) is a chemical compound with molecular formula C16H12N2O10S2 and molecular weight 455.99 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 2-[2-(2-methoxysulfonyl-4-nitrophenyl)ethynyl]-5-nitrobenzenesulfonate
Also Known As: Dimethyl 2,2'-(1,2-ethynediyl)bis(5-nitrobenzenesulfonate), Benzenesulfonic acid, 2,2'-(1,2-ethynediyl)bis[5-nitro-, dim, methyl 2-[2-(2-methoxysulfonyl-4-nitrophenyl)ethynyl]-5-nitrobenzenesulfonate
| Molecular Formula | C16H12N2O10S2 |
|---|---|
| Molecular Weight | 455.99 g/mol |
| LogP | 1.573 |
| Topological Polar Surface Area | 173.02 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 10 |
| Rotatable Bonds | 6 |
| Exact Mass | 455.99335 |
| Heavy Atoms | 30 |
| Complexity | 1205.7666 |
Chemical Identifiers
| CAS Number | 299927-32-5 |
|---|---|
| SMILES | COS(=O)(=O)C1=C(C=CC(=C1)[N+](=O)[O-])C#CC2=C(C=C(C=C2)[N+](=O)[O-])S(=O)(=O)OC |
Product Overview
Dimethyl 2,2'-(1,2-ethynediyl)bis(5-nitrobenzenesulfonate) (CAS 299927-32-5), with molecular formula C16H12N2O10S2 and molecular weight 455.99 g/mol. IUPAC: methyl 2-[2-(2-methoxysulfonyl-4-nitrophenyl)ethynyl]-5-nitrobenzenesulfonate.
Chemical Property Profile of Dimethyl 2,2'-(1,2-ethynediyl)bis(5-nitrobenzenesulfonate)
Property Insights of Dimethyl 2,2'-(1,2-ethynediyl)bis(5-nitrobenzenesulfonate)
The XLogP value of 1.573 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Dimethyl 2,2'-(1,2-ethynediyl)bis(5-nitrobenzenesulfonate). The TPSA of 173.02 Ų indicates high polarity, suggesting Dimethyl 2,2'-(1,2-ethynediyl)bis(5-nitrobenzenesulfonate) may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Dimethyl 2,2'-(1,2-ethynediyl)bis(5-nitrobenzenesulfonate) has 0 hydrogen bond donor(s) and 10 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 Dimethyl 2,2'-(1,2-ethynediyl)bis(5-nitrobenzenesulfonate)?
The CAS number of Dimethyl 2,2'-(1,2-ethynediyl)bis(5-nitrobenzenesulfonate) is 299927-32-5.
What is the molecular formula of Dimethyl 2,2'-(1,2-ethynediyl)bis(5-nitrobenzenesulfonate)?
The molecular formula of Dimethyl 2,2'-(1,2-ethynediyl)bis(5-nitrobenzenesulfonate) is C16H12N2O10S2.
What is the molecular weight of Dimethyl 2,2'-(1,2-ethynediyl)bis(5-nitrobenzenesulfonate)?
The molecular weight of Dimethyl 2,2'-(1,2-ethynediyl)bis(5-nitrobenzenesulfonate) is 455.99 g/mol.
Where can I buy Dimethyl 2,2'-(1,2-ethynediyl)bis(5-nitrobenzenesulfonate)?
You can request a quote for Dimethyl 2,2'-(1,2-ethynediyl)bis(5-nitrobenzenesulfonate) directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Dimethyl 2,2'-(1,2-ethynediyl)bis(5-nitrobenzenesulfonate)?
Yes, KEHONG BIO provides custom synthesis services for Dimethyl 2,2'-(1,2-ethynediyl)bis(5-nitrobenzenesulfonate) and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.