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 348.04 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
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
| Molecular Formula | C15H12N2O6S |
|---|---|
| Molecular Weight | 348.04 g/mol |
| LogP | 3.5819 |
| Topological Polar Surface Area | 112.58 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 6 |
| Exact Mass | 348.0416 |
| Heavy Atoms | 24 |
| Complexity | 794.05133 |
Chemical Identifiers
| CAS Number | 124371-61-5 |
|---|---|
| SMILES | COC(=O)C1=C(C(=CC(=C1)[N+](=O)[O-])[N+](=O)[O-])SCC2=CC=CC=C2 |
Product Overview
Methyl 3,5-dinitro-2-((phenylmethyl)thio)benzoate (CAS 124371-61-5), with molecular formula C15H12N2O6S and molecular weight 348.04 g/mol. IUPAC: methyl 2-benzylsulfanyl-3,5-dinitrobenzoate.
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 3.5819 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 112.58 Ų falls within the moderate polarity range, balancing permeability and solubility for Methyl 3,5-dinitro-2-((phenylmethyl)thio)benzoate. 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
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 348.04 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 KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Methyl 3,5-dinitro-2-((phenylmethyl)thio)benzoate?
Yes, KEHONG BIO 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.