Benzenesulfonic acid, 3-methyl-, ethyl ester
TL;DR: Benzenesulfonic acid, 3-methyl-, ethyl ester (CAS 126865-08-5) 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 3-methylbenzenesulfonate
Also Known As: Probenecid Impurity 4, ethyl m-toluenesulfonate, Ethyl 3-methylbenzenesulfonate, Ethyl 3-methylbenzenesulfonate #, Benzenesulfonic acid, 3-methyl-, ethyl ester
| 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 | 126865-08-5 |
|---|---|
| SMILES | CCOS(=O)(=O)C1=CC=CC(=C1)C |
| InChIKey | CGQPFMJXAJCXED-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 1 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Benzenesulfonic acid, 3-methyl-, ethyl ester (CAS 126865-08-5), with molecular formula C9H12O3S and molecular weight 200.05 g/mol. IUPAC: ethyl 3-methylbenzenesulfonate.
Chemical Property Profile of Benzenesulfonic acid, 3-methyl-, ethyl ester
Property Insights of Benzenesulfonic acid, 3-methyl-, ethyl ester
The XLogP value of 1.9 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Benzenesulfonic acid, 3-methyl-, ethyl ester. With a topological polar surface area (TPSA) of 51.8 Ų, Benzenesulfonic acid, 3-methyl-, ethyl ester exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Benzenesulfonic acid, 3-methyl-, ethyl ester 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 Benzenesulfonic acid, 3-methyl-, ethyl ester?
The CAS number of Benzenesulfonic acid, 3-methyl-, ethyl ester is 126865-08-5.
What is the molecular formula of Benzenesulfonic acid, 3-methyl-, ethyl ester?
The molecular formula of Benzenesulfonic acid, 3-methyl-, ethyl ester is C9H12O3S.
What is the molecular weight of Benzenesulfonic acid, 3-methyl-, ethyl ester?
The molecular weight of Benzenesulfonic acid, 3-methyl-, ethyl ester is 200.05 g/mol.
Where can I buy Benzenesulfonic acid, 3-methyl-, ethyl ester?
You can request a quote for Benzenesulfonic acid, 3-methyl-, ethyl ester directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Benzenesulfonic acid, 3-methyl-, ethyl ester?
Yes, KEHONG BIO provides custom synthesis services for Benzenesulfonic acid, 3-methyl-, ethyl ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.