1,1,3-Trioxo-2,3-dihydro-1,2-benzothiazole-6-carboxylic acid
TL;DR: 1,1,3-Trioxo-2,3-dihydro-1,2-benzothiazole-6-carboxylic acid (CAS 462067-32-9) is a chemical compound with molecular formula C8H5NO5S and molecular weight 226.99 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1,1,3-trioxo-1,2-benzothiazole-6-carboxylic acid
Also Known As: 6-carboxy-saccharin, 3-oxo-2,3-dihydrobenzo[d]isothiazole-6-carboxylic acid 1,1-dioxide, 1,1,3-trioxo-1,2-benzothiazole-6-carboxylic acid, 2811AF, 3-Oxo-2,3-dihydro-1,2-benzisothiazole-6-carboxylic acid 1,1-dioxide
| Molecular Formula | C8H5NO5S |
|---|---|
| Molecular Weight | 226.99 g/mol |
| LogP | 0.4 |
| Topological Polar Surface Area | 109.0 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 1 |
| Exact Mass | 226.98885 |
| Heavy Atoms | 15 |
| Complexity | 409.0 |
Chemical Identifiers
| CAS Number | 462067-32-9 |
|---|---|
| SMILES | C1=CC2=C(C=C1C(=O)O)S(=O)(=O)NC2=O |
| InChIKey | DVKWMYALCCTNKN-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 3 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
1,1,3-Trioxo-2,3-dihydro-1,2-benzothiazole-6-carboxylic acid (CAS 462067-32-9), with molecular formula C8H5NO5S and molecular weight 226.99 g/mol. IUPAC: 1,1,3-trioxo-1,2-benzothiazole-6-carboxylic acid.
Chemical Property Profile of 1,1,3-Trioxo-2,3-dihydro-1,2-benzothiazole-6-carboxylic acid
Property Insights of 1,1,3-Trioxo-2,3-dihydro-1,2-benzothiazole-6-carboxylic acid
The XLogP value of 0.4 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 1,1,3-Trioxo-2,3-dihydro-1,2-benzothiazole-6-carboxylic acid. The TPSA of 109.0 Ų falls within the moderate polarity range, balancing permeability and solubility for 1,1,3-Trioxo-2,3-dihydro-1,2-benzothiazole-6-carboxylic acid. Following Lipinski's Rule of Five, 1,1,3-Trioxo-2,3-dihydro-1,2-benzothiazole-6-carboxylic acid has 2 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 1,1,3-Trioxo-2,3-dihydro-1,2-benzothiazole-6-carboxylic acid?
The CAS number of 1,1,3-Trioxo-2,3-dihydro-1,2-benzothiazole-6-carboxylic acid is 462067-32-9.
What is the molecular formula of 1,1,3-Trioxo-2,3-dihydro-1,2-benzothiazole-6-carboxylic acid?
The molecular formula of 1,1,3-Trioxo-2,3-dihydro-1,2-benzothiazole-6-carboxylic acid is C8H5NO5S.
What is the molecular weight of 1,1,3-Trioxo-2,3-dihydro-1,2-benzothiazole-6-carboxylic acid?
The molecular weight of 1,1,3-Trioxo-2,3-dihydro-1,2-benzothiazole-6-carboxylic acid is 226.99 g/mol.
Where can I buy 1,1,3-Trioxo-2,3-dihydro-1,2-benzothiazole-6-carboxylic acid?
You can request a quote for 1,1,3-Trioxo-2,3-dihydro-1,2-benzothiazole-6-carboxylic acid directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1,1,3-Trioxo-2,3-dihydro-1,2-benzothiazole-6-carboxylic acid?
Yes, KEHONG BIO provides custom synthesis services for 1,1,3-Trioxo-2,3-dihydro-1,2-benzothiazole-6-carboxylic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.