Ethyl p-methylbenzenesulfonate
TL;DR: Ethyl p-methylbenzenesulfonate (CAS 80-40-0) 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 4-methylbenzenesulfonate
Also Known As: Ethyl p-toluenesulfonate, Ethyl 4-methylbenzenesulfonate, Ethyl tosylate, Ethyl p-tosylate, Ethyl p-TS
| Molecular Formula | C9H12O3S |
|---|---|
| Molecular Weight | 200.05 g/mol |
| LogP | 1.8 |
| 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 | 232.0 |
| Melting Point | 33 °C |
| Boiling Point | 173 °C @ 15 MM HG |
| Density | 1.17 |
| Solubility | INSOL IN WATER; SOL IN ALC, ETHER, HOT ACETIC ACID |
| Flash Point | 157.8 °C |
| Vapor Pressure | 0.000241 [mmHg] |
Chemical Identifiers
| CAS Number | 80-40-0 |
|---|---|
| SMILES | CCOS(=O)(=O)C1=CC=C(C=C1)C |
| InChIKey | VRZVPALEJCLXPR-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 21 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Ethyl p-methylbenzenesulfonate (CAS 80-40-0), with molecular formula C9H12O3S and molecular weight 200.05 g/mol. IUPAC: ethyl 4-methylbenzenesulfonate.
Chemical Property Profile of Ethyl p-methylbenzenesulfonate
Property Insights of Ethyl p-methylbenzenesulfonate
The XLogP value of 1.8 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Ethyl p-methylbenzenesulfonate. With a topological polar surface area (TPSA) of 51.8 Ų, Ethyl p-methylbenzenesulfonate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Ethyl p-methylbenzenesulfonate 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 p-methylbenzenesulfonate?
The CAS number of Ethyl p-methylbenzenesulfonate is 80-40-0.
What is the molecular formula of Ethyl p-methylbenzenesulfonate?
The molecular formula of Ethyl p-methylbenzenesulfonate is C9H12O3S.
What is the molecular weight of Ethyl p-methylbenzenesulfonate?
The molecular weight of Ethyl p-methylbenzenesulfonate is 200.05 g/mol.
Where can I buy Ethyl p-methylbenzenesulfonate?
You can request a quote for Ethyl p-methylbenzenesulfonate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Ethyl p-methylbenzenesulfonate?
Yes, KEHONG BIO provides custom synthesis services for Ethyl p-methylbenzenesulfonate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.