Ethyl (3-methylbenzene-1-sulfonyl)acetate
TL;DR: Ethyl (3-methylbenzene-1-sulfonyl)acetate (CAS 50397-63-2) is a chemical compound with molecular formula C11H14O4S and molecular weight 242.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl 2-(3-methylphenyl)sulfonylacetate
Also Known As: ethyl 2-(m-tolylsulfonyl)acetate, ethyl 3-methylphenylsulphonylacetate, ethyl 2-(3-methylphenyl)sulfonylacetate, 2-[(3-METHYLPHENYL)SULFONYL]ACETIC ACID ETHYL ESTER, [(3-Methylphenyl)sulfonyl]acetic acid ethyl ester
| Molecular Formula | C11H14O4S |
|---|---|
| Molecular Weight | 242.06 g/mol |
| LogP | 1.8 |
| Topological Polar Surface Area | 68.8 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 5 |
| Exact Mass | 242.06128 |
| Heavy Atoms | 16 |
| Complexity | 328.0 |
Chemical Identifiers
| CAS Number | 50397-63-2 |
|---|---|
| SMILES | CCOC(=O)CS(=O)(=O)C1=CC=CC(=C1)C |
| InChIKey | DKBHHMLGBAWFQI-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 3 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Ethyl (3-methylbenzene-1-sulfonyl)acetate (CAS 50397-63-2), with molecular formula C11H14O4S and molecular weight 242.06 g/mol. IUPAC: ethyl 2-(3-methylphenyl)sulfonylacetate.
Chemical Property Profile of Ethyl (3-methylbenzene-1-sulfonyl)acetate
Property Insights of Ethyl (3-methylbenzene-1-sulfonyl)acetate
The XLogP value of 1.8 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Ethyl (3-methylbenzene-1-sulfonyl)acetate. The TPSA of 68.8 Ų falls within the moderate polarity range, balancing permeability and solubility for Ethyl (3-methylbenzene-1-sulfonyl)acetate. Following Lipinski's Rule of Five, Ethyl (3-methylbenzene-1-sulfonyl)acetate has 0 hydrogen bond donor(s) and 4 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 (3-methylbenzene-1-sulfonyl)acetate?
The CAS number of Ethyl (3-methylbenzene-1-sulfonyl)acetate is 50397-63-2.
What is the molecular formula of Ethyl (3-methylbenzene-1-sulfonyl)acetate?
The molecular formula of Ethyl (3-methylbenzene-1-sulfonyl)acetate is C11H14O4S.
What is the molecular weight of Ethyl (3-methylbenzene-1-sulfonyl)acetate?
The molecular weight of Ethyl (3-methylbenzene-1-sulfonyl)acetate is 242.06 g/mol.
Where can I buy Ethyl (3-methylbenzene-1-sulfonyl)acetate?
You can request a quote for Ethyl (3-methylbenzene-1-sulfonyl)acetate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Ethyl (3-methylbenzene-1-sulfonyl)acetate?
Yes, KEHONG BIO provides custom synthesis services for Ethyl (3-methylbenzene-1-sulfonyl)acetate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.