Dimethyl 1-(4-methylphenyl)sulfonyltriazole-4,5-dicarboxylate
TL;DR: Dimethyl 1-(4-methylphenyl)sulfonyltriazole-4,5-dicarboxylate (CAS 4953-04-2) is a chemical compound with molecular formula C13H13N3O6S and molecular weight 339.05 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
dimethyl 1-(4-methylphenyl)sulfonyltriazole-4,5-dicarboxylate
Also Known As: dimethyl 1-(4-methylphenyl)sulfonyltriazole-4,5-dicarboxylate, Dimethyl 1-(4-methylbenzene-1-sulfonyl)-1H-1,2,3-triazole-4,5-dicarboxylate
| Molecular Formula | C13H13N3O6S |
|---|---|
| Molecular Weight | 339.05 g/mol |
| LogP | 1.7 |
| Topological Polar Surface Area | 126.0 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 8 |
| Rotatable Bonds | 6 |
| Exact Mass | 339.05252 |
| Heavy Atoms | 23 |
| Complexity | 553.0 |
Chemical Identifiers
| CAS Number | 4953-04-2 |
|---|---|
| SMILES | CC1=CC=C(C=C1)S(=O)(=O)N2C(=C(N=N2)C(=O)OC)C(=O)OC |
| InChIKey | YDAAJCVVQNTCCM-UHFFFAOYSA-N |
Product Overview
Dimethyl 1-(4-methylphenyl)sulfonyltriazole-4,5-dicarboxylate (CAS 4953-04-2), with molecular formula C13H13N3O6S and molecular weight 339.05 g/mol. IUPAC: dimethyl 1-(4-methylphenyl)sulfonyltriazole-4,5-dicarboxylate.
Chemical Property Profile of Dimethyl 1-(4-methylphenyl)sulfonyltriazole-4,5-dicarboxylate
Property Insights of Dimethyl 1-(4-methylphenyl)sulfonyltriazole-4,5-dicarboxylate
The XLogP value of 1.7 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Dimethyl 1-(4-methylphenyl)sulfonyltriazole-4,5-dicarboxylate. The TPSA of 126.0 Ų falls within the moderate polarity range, balancing permeability and solubility for Dimethyl 1-(4-methylphenyl)sulfonyltriazole-4,5-dicarboxylate. Following Lipinski's Rule of Five, Dimethyl 1-(4-methylphenyl)sulfonyltriazole-4,5-dicarboxylate has 0 hydrogen bond donor(s) and 8 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 Dimethyl 1-(4-methylphenyl)sulfonyltriazole-4,5-dicarboxylate?
The CAS number of Dimethyl 1-(4-methylphenyl)sulfonyltriazole-4,5-dicarboxylate is 4953-04-2.
What is the molecular formula of Dimethyl 1-(4-methylphenyl)sulfonyltriazole-4,5-dicarboxylate?
The molecular formula of Dimethyl 1-(4-methylphenyl)sulfonyltriazole-4,5-dicarboxylate is C13H13N3O6S.
What is the molecular weight of Dimethyl 1-(4-methylphenyl)sulfonyltriazole-4,5-dicarboxylate?
The molecular weight of Dimethyl 1-(4-methylphenyl)sulfonyltriazole-4,5-dicarboxylate is 339.05 g/mol.
Where can I buy Dimethyl 1-(4-methylphenyl)sulfonyltriazole-4,5-dicarboxylate?
You can request a quote for Dimethyl 1-(4-methylphenyl)sulfonyltriazole-4,5-dicarboxylate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Dimethyl 1-(4-methylphenyl)sulfonyltriazole-4,5-dicarboxylate?
Yes, KEHONG BIO provides custom synthesis services for Dimethyl 1-(4-methylphenyl)sulfonyltriazole-4,5-dicarboxylate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.