Methyl 3-methyl-3H-2,1-benzoxathiole-3-carboxylate 1,1-dioxide
TL;DR: Methyl 3-methyl-3H-2,1-benzoxathiole-3-carboxylate 1,1-dioxide (CAS 79253-78-4) is a chemical compound with molecular formula C10H10O5S and molecular weight 242.02 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 3-methyl-1,1-dioxo-2,1λ6-benzoxathiole-3-carboxylate
Also Known As: methyl 3-methyl-1,1-dioxo-2,1, Methyl 3-methyl-3H-2,1-benzoxathiole-3-carboxylate 1,1-dioxide, methyl 3-methyl-1,1-dioxo-2,1, E6-benzoxathiole-3-carboxylate, methyl 3-methyl-1,1-dioxo-2,1$l^{6}-benzoxathiole-3-carboxylate
| Molecular Formula | C10H10O5S |
|---|---|
| Molecular Weight | 242.02 g/mol |
| LogP | 1.1 |
| Topological Polar Surface Area | 78.1 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 2 |
| Exact Mass | 242.02489 |
| Heavy Atoms | 16 |
| Complexity | 396.0 |
Chemical Identifiers
| CAS Number | 79253-78-4 |
|---|---|
| SMILES | CC1(C2=CC=CC=C2S(=O)(=O)O1)C(=O)OC |
| InChIKey | QMFREQKSBRDOOS-UHFFFAOYSA-N |
Product Overview
Methyl 3-methyl-3H-2,1-benzoxathiole-3-carboxylate 1,1-dioxide (CAS 79253-78-4), with molecular formula C10H10O5S and molecular weight 242.02 g/mol. IUPAC: methyl 3-methyl-1,1-dioxo-2,1λ6-benzoxathiole-3-carboxylate.
Chemical Property Profile of Methyl 3-methyl-3H-2,1-benzoxathiole-3-carboxylate 1,1-dioxide
Property Insights of Methyl 3-methyl-3H-2,1-benzoxathiole-3-carboxylate 1,1-dioxide
The XLogP value of 1.1 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Methyl 3-methyl-3H-2,1-benzoxathiole-3-carboxylate 1,1-dioxide. The TPSA of 78.1 Ų falls within the moderate polarity range, balancing permeability and solubility for Methyl 3-methyl-3H-2,1-benzoxathiole-3-carboxylate 1,1-dioxide. Following Lipinski's Rule of Five, Methyl 3-methyl-3H-2,1-benzoxathiole-3-carboxylate 1,1-dioxide 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 Methyl 3-methyl-3H-2,1-benzoxathiole-3-carboxylate 1,1-dioxide?
The CAS number of Methyl 3-methyl-3H-2,1-benzoxathiole-3-carboxylate 1,1-dioxide is 79253-78-4.
What is the molecular formula of Methyl 3-methyl-3H-2,1-benzoxathiole-3-carboxylate 1,1-dioxide?
The molecular formula of Methyl 3-methyl-3H-2,1-benzoxathiole-3-carboxylate 1,1-dioxide is C10H10O5S.
What is the molecular weight of Methyl 3-methyl-3H-2,1-benzoxathiole-3-carboxylate 1,1-dioxide?
The molecular weight of Methyl 3-methyl-3H-2,1-benzoxathiole-3-carboxylate 1,1-dioxide is 242.02 g/mol.
Where can I buy Methyl 3-methyl-3H-2,1-benzoxathiole-3-carboxylate 1,1-dioxide?
You can request a quote for Methyl 3-methyl-3H-2,1-benzoxathiole-3-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-methyl-3H-2,1-benzoxathiole-3-carboxylate 1,1-dioxide?
Yes, KEHONG BIO provides custom synthesis services for Methyl 3-methyl-3H-2,1-benzoxathiole-3-carboxylate 1,1-dioxide and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.