Ethyl o-toluenesulphonate
TL;DR: Ethyl o-toluenesulphonate (CAS 59222-96-7) is a chemical compound with molecular formula C9H12O3S and molecular weight 200.05 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl 2-methylbenzenesulfonate
Also Known As: Ethyl o-toluenesulphonate, Ethyl 2-methylbenzenesulfonate, Ethyl 2-methylbenzene-1-sulfonate, ethylo-toluenesulphonate, ethyl toluenesulfonate
| Molecular Formula | C9H12O3S |
|---|---|
| Molecular Weight | 200.05 g/mol |
| LogP | 1.9 |
| Topological Polar Surface Area | 51.8 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 3 |
| Exact Mass | 200.05072 |
| Heavy Atoms | 13 |
| Complexity | 240.0 |
Chemical Identifiers
| CAS Number | 59222-96-7 |
|---|---|
| SMILES | CCOS(=O)(=O)C1=CC=CC=C1C |
| InChIKey | LQCJGDKXBVRTKR-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 15 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Ethyl o-toluenesulphonate (CAS 59222-96-7), with molecular formula C9H12O3S and molecular weight 200.05 g/mol. IUPAC: ethyl 2-methylbenzenesulfonate.
Chemical Property Profile of Ethyl o-toluenesulphonate
Property Insights of Ethyl o-toluenesulphonate
The XLogP value of 1.9 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Ethyl o-toluenesulphonate. With a topological polar surface area (TPSA) of 51.8 Ų, Ethyl o-toluenesulphonate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Ethyl o-toluenesulphonate has 0 hydrogen bond donor(s) and 3 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 Ethyl o-toluenesulphonate?
The CAS number of Ethyl o-toluenesulphonate is 59222-96-7.
What is the molecular formula of Ethyl o-toluenesulphonate?
The molecular formula of Ethyl o-toluenesulphonate is C9H12O3S.
What is the molecular weight of Ethyl o-toluenesulphonate?
The molecular weight of Ethyl o-toluenesulphonate is 200.05 g/mol.
Where can I buy Ethyl o-toluenesulphonate?
You can request a quote for Ethyl o-toluenesulphonate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Ethyl o-toluenesulphonate?
Yes, KEHONG BIO provides custom synthesis services for Ethyl o-toluenesulphonate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.