Methyl 3-chlorobenzo(b)thiophene-2-carboxylate 1,1-dioxide
TL;DR: Methyl 3-chlorobenzo(b)thiophene-2-carboxylate 1,1-dioxide (CAS 21211-23-4) is a chemical compound with molecular formula C10H7ClO4S and molecular weight 257.98 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 3-chloro-1,1-dioxo-1-benzothiophene-2-carboxylate
Also Known As: methyl 3-chloro-1-benzothiophene-2-carboxylate 1,1-dioxide, Methyl 3-chlorocinnamate 1,1-dioxide, Methyl 3-chlorobenzo(b)thiophene-2-carboxylate 1,1-dioxide, methyl 3-chloro-1,1-dioxo-1-benzothiophene-2-carboxylate, AA-516/33240005
| Molecular Formula | C10H7ClO4S |
|---|---|
| Molecular Weight | 257.98 g/mol |
| LogP | 1.7 |
| Topological Polar Surface Area | 68.8 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 2 |
| Exact Mass | 257.97537 |
| Heavy Atoms | 16 |
| Complexity | 446.0 |
Chemical Identifiers
| CAS Number | 21211-23-4 |
|---|---|
| SMILES | COC(=O)C1=C(C2=CC=CC=C2S1(=O)=O)Cl |
| InChIKey | XZEOEVIFVQYNGI-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Methyl 3-chlorobenzo(b)thiophene-2-carboxylate 1,1-dioxide (CAS 21211-23-4), with molecular formula C10H7ClO4S and molecular weight 257.98 g/mol. IUPAC: methyl 3-chloro-1,1-dioxo-1-benzothiophene-2-carboxylate.
Chemical Property Profile of Methyl 3-chlorobenzo(b)thiophene-2-carboxylate 1,1-dioxide
Property Insights of Methyl 3-chlorobenzo(b)thiophene-2-carboxylate 1,1-dioxide
The XLogP value of 1.7 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Methyl 3-chlorobenzo(b)thiophene-2-carboxylate 1,1-dioxide. The TPSA of 68.8 Ų falls within the moderate polarity range, balancing permeability and solubility for Methyl 3-chlorobenzo(b)thiophene-2-carboxylate 1,1-dioxide. Following Lipinski's Rule of Five, Methyl 3-chlorobenzo(b)thiophene-2-carboxylate 1,1-dioxide has 0 hydrogen bond donor(s) and 4 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 3-chlorobenzo(b)thiophene-2-carboxylate 1,1-dioxide?
The CAS number of Methyl 3-chlorobenzo(b)thiophene-2-carboxylate 1,1-dioxide is 21211-23-4.
What is the molecular formula of Methyl 3-chlorobenzo(b)thiophene-2-carboxylate 1,1-dioxide?
The molecular formula of Methyl 3-chlorobenzo(b)thiophene-2-carboxylate 1,1-dioxide is C10H7ClO4S.
What is the molecular weight of Methyl 3-chlorobenzo(b)thiophene-2-carboxylate 1,1-dioxide?
The molecular weight of Methyl 3-chlorobenzo(b)thiophene-2-carboxylate 1,1-dioxide is 257.98 g/mol.
Where can I buy Methyl 3-chlorobenzo(b)thiophene-2-carboxylate 1,1-dioxide?
You can request a quote for Methyl 3-chlorobenzo(b)thiophene-2-carboxylate 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 Methyl 3-chlorobenzo(b)thiophene-2-carboxylate 1,1-dioxide?
Yes, KEHONG BIO provides custom synthesis services for Methyl 3-chlorobenzo(b)thiophene-2-carboxylate 1,1-dioxide and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.