Ethyl 2-(1,1-dioxido-3-oxo-1,2-benzisothiazol-2(3H)-yl)pentanoate
TL;DR: Ethyl 2-(1,1-dioxido-3-oxo-1,2-benzisothiazol-2(3H)-yl)pentanoate (CAS 7501-66-8) is a chemical compound with molecular formula C14H17NO5S and molecular weight 311.08 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)pentanoate
Also Known As: NCIOpen2_007529, ethyl 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)pentanoate, Ethyl 2-(1,1-dioxido-3-oxo-1,2-benzisothiazol-2(3H)-yl)pentanoate, 1,2-Benzisothiazole-2(3H)-aceticacid, 3-oxo-a-propyl-,ethyl ester, 1,1-dioxide
| Molecular Formula | C14H17NO5S |
|---|---|
| Molecular Weight | 311.08 g/mol |
| LogP | 2.2 |
| Topological Polar Surface Area | 89.1 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 6 |
| Exact Mass | 311.08273 |
| Heavy Atoms | 21 |
| Complexity | 510.0 |
Chemical Identifiers
| CAS Number | 7501-66-8 |
|---|---|
| SMILES | CCCC(C(=O)OCC)N1C(=O)C2=CC=CC=C2S1(=O)=O |
| InChIKey | ZBLWBROJIZFBDD-UHFFFAOYSA-N |
Product Overview
Ethyl 2-(1,1-dioxido-3-oxo-1,2-benzisothiazol-2(3H)-yl)pentanoate (CAS 7501-66-8), with molecular formula C14H17NO5S and molecular weight 311.08 g/mol. IUPAC: ethyl 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)pentanoate.
Chemical Property Profile of Ethyl 2-(1,1-dioxido-3-oxo-1,2-benzisothiazol-2(3H)-yl)pentanoate
Property Insights of Ethyl 2-(1,1-dioxido-3-oxo-1,2-benzisothiazol-2(3H)-yl)pentanoate
The XLogP value of 2.2 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Ethyl 2-(1,1-dioxido-3-oxo-1,2-benzisothiazol-2(3H)-yl)pentanoate. The TPSA of 89.1 Ų falls within the moderate polarity range, balancing permeability and solubility for Ethyl 2-(1,1-dioxido-3-oxo-1,2-benzisothiazol-2(3H)-yl)pentanoate. Following Lipinski's Rule of Five, Ethyl 2-(1,1-dioxido-3-oxo-1,2-benzisothiazol-2(3H)-yl)pentanoate has 0 hydrogen bond donor(s) and 5 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 2-(1,1-dioxido-3-oxo-1,2-benzisothiazol-2(3H)-yl)pentanoate?
The CAS number of Ethyl 2-(1,1-dioxido-3-oxo-1,2-benzisothiazol-2(3H)-yl)pentanoate is 7501-66-8.
What is the molecular formula of Ethyl 2-(1,1-dioxido-3-oxo-1,2-benzisothiazol-2(3H)-yl)pentanoate?
The molecular formula of Ethyl 2-(1,1-dioxido-3-oxo-1,2-benzisothiazol-2(3H)-yl)pentanoate is C14H17NO5S.
What is the molecular weight of Ethyl 2-(1,1-dioxido-3-oxo-1,2-benzisothiazol-2(3H)-yl)pentanoate?
The molecular weight of Ethyl 2-(1,1-dioxido-3-oxo-1,2-benzisothiazol-2(3H)-yl)pentanoate is 311.08 g/mol.
Where can I buy Ethyl 2-(1,1-dioxido-3-oxo-1,2-benzisothiazol-2(3H)-yl)pentanoate?
You can request a quote for Ethyl 2-(1,1-dioxido-3-oxo-1,2-benzisothiazol-2(3H)-yl)pentanoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Ethyl 2-(1,1-dioxido-3-oxo-1,2-benzisothiazol-2(3H)-yl)pentanoate?
Yes, KEHONG BIO provides custom synthesis services for Ethyl 2-(1,1-dioxido-3-oxo-1,2-benzisothiazol-2(3H)-yl)pentanoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.