2-(2-Propynyl)-1,2-benzisothiazol-3(2H)-one 1,1-dioxide
TL;DR: 2-(2-Propynyl)-1,2-benzisothiazol-3(2H)-one 1,1-dioxide (CAS 41798-81-6) is a chemical compound with molecular formula C10H7NO3S and molecular weight 221.01 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1,1-dioxo-2-prop-2-ynyl-1,2-benzothiazol-3-one
Also Known As: N-Propargylsaccharin, propargylsaccharine, EINECS 255-323-1, 2-(2-Propynyl)-1,2-benzisothiazol-3(2H)-one 1,1-dioxide, 1,1-dioxo-2-prop-2-ynyl-1,2-benzothiazol-3-one
| Molecular Formula | C10H7NO3S |
|---|---|
| Molecular Weight | 221.01 g/mol |
| LogP | 0.7 |
| Topological Polar Surface Area | 62.8 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 1 |
| Exact Mass | 221.01466 |
| Heavy Atoms | 15 |
| Complexity | 425.0 |
Chemical Identifiers
| CAS Number | 41798-81-6 |
|---|---|
| SMILES | C#CCN1C(=O)C2=CC=CC=C2S1(=O)=O |
| InChIKey | BEJGLFVJZIJLDQ-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 3 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
2-(2-Propynyl)-1,2-benzisothiazol-3(2H)-one 1,1-dioxide (CAS 41798-81-6), with molecular formula C10H7NO3S and molecular weight 221.01 g/mol. IUPAC: 1,1-dioxo-2-prop-2-ynyl-1,2-benzothiazol-3-one.
Chemical Property Profile of 2-(2-Propynyl)-1,2-benzisothiazol-3(2H)-one 1,1-dioxide
Property Insights of 2-(2-Propynyl)-1,2-benzisothiazol-3(2H)-one 1,1-dioxide
The XLogP value of 0.7 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 2-(2-Propynyl)-1,2-benzisothiazol-3(2H)-one 1,1-dioxide. The TPSA of 62.8 Ų falls within the moderate polarity range, balancing permeability and solubility for 2-(2-Propynyl)-1,2-benzisothiazol-3(2H)-one 1,1-dioxide. Following Lipinski's Rule of Five, 2-(2-Propynyl)-1,2-benzisothiazol-3(2H)-one 1,1-dioxide 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 2-(2-Propynyl)-1,2-benzisothiazol-3(2H)-one 1,1-dioxide?
The CAS number of 2-(2-Propynyl)-1,2-benzisothiazol-3(2H)-one 1,1-dioxide is 41798-81-6.
What is the molecular formula of 2-(2-Propynyl)-1,2-benzisothiazol-3(2H)-one 1,1-dioxide?
The molecular formula of 2-(2-Propynyl)-1,2-benzisothiazol-3(2H)-one 1,1-dioxide is C10H7NO3S.
What is the molecular weight of 2-(2-Propynyl)-1,2-benzisothiazol-3(2H)-one 1,1-dioxide?
The molecular weight of 2-(2-Propynyl)-1,2-benzisothiazol-3(2H)-one 1,1-dioxide is 221.01 g/mol.
Where can I buy 2-(2-Propynyl)-1,2-benzisothiazol-3(2H)-one 1,1-dioxide?
You can request a quote for 2-(2-Propynyl)-1,2-benzisothiazol-3(2H)-one 1,1-dioxide directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-(2-Propynyl)-1,2-benzisothiazol-3(2H)-one 1,1-dioxide?
Yes, KEHONG BIO provides custom synthesis services for 2-(2-Propynyl)-1,2-benzisothiazol-3(2H)-one 1,1-dioxide and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.