Methyl 1,1,3-trioxo-2,3-dihydro-1,2-benzothiazole-6-carboxylate
TL;DR: Methyl 1,1,3-trioxo-2,3-dihydro-1,2-benzothiazole-6-carboxylate (CAS 63633-85-2) is a chemical compound with molecular formula C9H7NO5S and molecular weight 241.00 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 1,1,3-trioxo-1,2-benzothiazole-6-carboxylate
Also Known As: methyl 1,1,3-trioxo-2,3-dihydro-1,2-benzothiazole-6-carboxylate, methyl 1,1,3-trioxo-1,2-benzothiazole-6-carboxylate, methyl 1,1,3-trioxo-2,3-dihydro-1, METHYL 3-OXO-2,3-DIHYDRO-1,2-BENZISOTHIAZOLE-6-CARBOXYLATE 1,1-DIOXIDE, methyl 1,1,3-trioxo-2-hydrobenzo[d]isothiazole-6-carboxylate
| Molecular Formula | C9H7NO5S |
|---|---|
| Molecular Weight | 241.00 g/mol |
| LogP | -0.0947 |
| Topological Polar Surface Area | 89.54 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 1 |
| Exact Mass | 241.00449 |
| Heavy Atoms | 16 |
| Complexity | 589.91693 |
Chemical Identifiers
| CAS Number | 63633-85-2 |
|---|---|
| SMILES | COC(=O)C1=CC2=C(C=C1)C(=O)NS2(=O)=O |
Product Overview
Methyl 1,1,3-trioxo-2,3-dihydro-1,2-benzothiazole-6-carboxylate (CAS 63633-85-2), with molecular formula C9H7NO5S and molecular weight 241.00 g/mol. IUPAC: methyl 1,1,3-trioxo-1,2-benzothiazole-6-carboxylate.
Chemical Property Profile of Methyl 1,1,3-trioxo-2,3-dihydro-1,2-benzothiazole-6-carboxylate
Property Insights of Methyl 1,1,3-trioxo-2,3-dihydro-1,2-benzothiazole-6-carboxylate
The XLogP value of -0.0947 indicates that Methyl 1,1,3-trioxo-2,3-dihydro-1,2-benzothiazole-6-carboxylate is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 89.54 Ų falls within the moderate polarity range, balancing permeability and solubility for Methyl 1,1,3-trioxo-2,3-dihydro-1,2-benzothiazole-6-carboxylate. Following Lipinski's Rule of Five, Methyl 1,1,3-trioxo-2,3-dihydro-1,2-benzothiazole-6-carboxylate has 1 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 Methyl 1,1,3-trioxo-2,3-dihydro-1,2-benzothiazole-6-carboxylate?
The CAS number of Methyl 1,1,3-trioxo-2,3-dihydro-1,2-benzothiazole-6-carboxylate is 63633-85-2.
What is the molecular formula of Methyl 1,1,3-trioxo-2,3-dihydro-1,2-benzothiazole-6-carboxylate?
The molecular formula of Methyl 1,1,3-trioxo-2,3-dihydro-1,2-benzothiazole-6-carboxylate is C9H7NO5S.
What is the molecular weight of Methyl 1,1,3-trioxo-2,3-dihydro-1,2-benzothiazole-6-carboxylate?
The molecular weight of Methyl 1,1,3-trioxo-2,3-dihydro-1,2-benzothiazole-6-carboxylate is 241.00 g/mol.
Where can I buy Methyl 1,1,3-trioxo-2,3-dihydro-1,2-benzothiazole-6-carboxylate?
You can request a quote for Methyl 1,1,3-trioxo-2,3-dihydro-1,2-benzothiazole-6-carboxylate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Methyl 1,1,3-trioxo-2,3-dihydro-1,2-benzothiazole-6-carboxylate?
Yes, KEHONG BIO provides custom synthesis services for Methyl 1,1,3-trioxo-2,3-dihydro-1,2-benzothiazole-6-carboxylate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.