Methyl 3,5-dinitro-2-((phenylmethyl)thio)benzoate
TL;DR: Methyl 3,5-dinitro-2-((phenylmethyl)thio)benzoate (CAS 124371-61-5) is a chemical compound with molecular formula C15H12N2O6S and molecular weight 348.0416 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
methyl 2-benzylsulfanyl-3,5-dinitrobenzoate
Also Known As: methyl 2-benzylsulfanyl-3,5-dinitrobenzoate, 2-benzylthio-3,5-dinitrobenzoic acid methyl ester, Methyl 3,5-dinitro-2-[(phenylmethyl)thio]benzoate, 2-benzylthio-3,5-dinitro-benzoic acid methyl ester, Methyl 3,5-dinitro-2-((phenylmethyl)thio)benzoate
Technical Specifications
| Molecular Formula | C15H12N2O6S |
| Molecular Weight | 348.0416 g/mol |
| XLogP | 3.4 |
| Topological Polar Surface Area (TPSA) | 143.0 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 5 |
| Exact Mass | 348.0416 Da |
| Heavy Atoms | 24 |
| Complexity | 472.0 |
| SMILES | COC(=O)C1=C(C(=CC(=C1)[N+](=O)[O-])[N+](=O)[O-])SCC2=CC=CC=C2 |
| InChIKey | FKJGQRWTYBAWNU-UHFFFAOYSA-N |
Chemical Property Profile of Methyl 3,5-dinitro-2-((phenylmethyl)thio)benzoate
Property Insights of Methyl 3,5-dinitro-2-((phenylmethyl)thio)benzoate
The XLogP value of 3.4 indicates that Methyl 3,5-dinitro-2-((phenylmethyl)thio)benzoate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 143.0 Ų indicates high polarity, suggesting Methyl 3,5-dinitro-2-((phenylmethyl)thio)benzoate may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Methyl 3,5-dinitro-2-((phenylmethyl)thio)benzoate has 0 hydrogen bond donor(s) and 7 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
What is the CAS number of Methyl 3,5-dinitro-2-((phenylmethyl)thio)benzoate?
The CAS number of Methyl 3,5-dinitro-2-((phenylmethyl)thio)benzoate is 124371-61-5.
What is the molecular formula of Methyl 3,5-dinitro-2-((phenylmethyl)thio)benzoate?
The molecular formula of Methyl 3,5-dinitro-2-((phenylmethyl)thio)benzoate is C15H12N2O6S.
What is the molecular weight of Methyl 3,5-dinitro-2-((phenylmethyl)thio)benzoate?
The molecular weight of Methyl 3,5-dinitro-2-((phenylmethyl)thio)benzoate is 348.0416 g/mol.
Where can I buy Methyl 3,5-dinitro-2-((phenylmethyl)thio)benzoate?
You can request a quote for Methyl 3,5-dinitro-2-((phenylmethyl)thio)benzoate directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for Methyl 3,5-dinitro-2-((phenylmethyl)thio)benzoate?
Yes, CoreyChem provides custom synthesis services for Methyl 3,5-dinitro-2-((phenylmethyl)thio)benzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.