Ethyl 3-oxo-4-(1,1,3-trioxo-2,3-dihydro-1,2-benzothiazol-2-yl)butanoate
TL;DR: Ethyl 3-oxo-4-(1,1,3-trioxo-2,3-dihydro-1,2-benzothiazol-2-yl)butanoate (CAS 730951-32-3) is a chemical compound with molecular formula C13H13NO6S and molecular weight 311.05 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl 3-oxo-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanoate
Also Known As: Ethyl 3-oxo-4-(1,1,3-trioxo-2,3-dihydro-1,2-benzothiazol-2-yl)butanoate, ethyl 3-oxo-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanoate, N-(3'-ethoxycarbonyl-2'-oxopropyl)-1,2-benzisothiazol-3(2H)-one 1,1-dioxide, ethyl 3-oxo-4-(1,1,3-trioxo-2,3-dihydro-1lambda6,2-benzothiazol-2-yl)butanoate, 3-Oxo-4-(1,1,3-trioxo-1,3-dihydro-1lambda*6*-benzo[d]isothiazol-2-yl)-butyric acid ethyl ester
| Molecular Formula | C13H13NO6S |
|---|---|
| Molecular Weight | 311.05 g/mol |
| LogP | 0.3534 |
| Topological Polar Surface Area | 97.82 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 5 |
| Exact Mass | 311.04636 |
| Heavy Atoms | 21 |
| Complexity | 709.1266 |
Chemical Identifiers
| CAS Number | 730951-32-3 |
|---|---|
| SMILES | CCOC(=O)CC(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O |
Product Overview
Ethyl 3-oxo-4-(1,1,3-trioxo-2,3-dihydro-1,2-benzothiazol-2-yl)butanoate (CAS 730951-32-3), with molecular formula C13H13NO6S and molecular weight 311.05 g/mol. IUPAC: ethyl 3-oxo-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanoate.
Chemical Property Profile of Ethyl 3-oxo-4-(1,1,3-trioxo-2,3-dihydro-1,2-benzothiazol-2-yl)butanoate
Property Insights of Ethyl 3-oxo-4-(1,1,3-trioxo-2,3-dihydro-1,2-benzothiazol-2-yl)butanoate
The XLogP value of 0.3534 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Ethyl 3-oxo-4-(1,1,3-trioxo-2,3-dihydro-1,2-benzothiazol-2-yl)butanoate. The TPSA of 97.82 Ų falls within the moderate polarity range, balancing permeability and solubility for Ethyl 3-oxo-4-(1,1,3-trioxo-2,3-dihydro-1,2-benzothiazol-2-yl)butanoate. Following Lipinski's Rule of Five, Ethyl 3-oxo-4-(1,1,3-trioxo-2,3-dihydro-1,2-benzothiazol-2-yl)butanoate has 0 hydrogen bond donor(s) and 6 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-oxo-4-(1,1,3-trioxo-2,3-dihydro-1,2-benzothiazol-2-yl)butanoate?
The CAS number of Ethyl 3-oxo-4-(1,1,3-trioxo-2,3-dihydro-1,2-benzothiazol-2-yl)butanoate is 730951-32-3.
What is the molecular formula of Ethyl 3-oxo-4-(1,1,3-trioxo-2,3-dihydro-1,2-benzothiazol-2-yl)butanoate?
The molecular formula of Ethyl 3-oxo-4-(1,1,3-trioxo-2,3-dihydro-1,2-benzothiazol-2-yl)butanoate is C13H13NO6S.
What is the molecular weight of Ethyl 3-oxo-4-(1,1,3-trioxo-2,3-dihydro-1,2-benzothiazol-2-yl)butanoate?
The molecular weight of Ethyl 3-oxo-4-(1,1,3-trioxo-2,3-dihydro-1,2-benzothiazol-2-yl)butanoate is 311.05 g/mol.
Where can I buy Ethyl 3-oxo-4-(1,1,3-trioxo-2,3-dihydro-1,2-benzothiazol-2-yl)butanoate?
You can request a quote for Ethyl 3-oxo-4-(1,1,3-trioxo-2,3-dihydro-1,2-benzothiazol-2-yl)butanoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Ethyl 3-oxo-4-(1,1,3-trioxo-2,3-dihydro-1,2-benzothiazol-2-yl)butanoate?
Yes, KEHONG BIO provides custom synthesis services for Ethyl 3-oxo-4-(1,1,3-trioxo-2,3-dihydro-1,2-benzothiazol-2-yl)butanoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.