2-(4-Methyl-3-nitrophenyl)-2-oxoethyl 2-sulfanylbenzoate
TL;DR: 2-(4-Methyl-3-nitrophenyl)-2-oxoethyl 2-sulfanylbenzoate (CAS 356079-36-2) is a chemical compound with molecular formula C16H13NO5S and molecular weight 331.05 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-sulfanylbenzoate
Also Known As: 2-(4-methyl-3-nitrophenyl)-2-oxoethyl 2-sulfanylbenzoate, [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-sulfanylbenzoate, 2-(4-methyl-3-nitrophenyl)-2-oxoethyl 2-mercaptobenzoate, [2-(4-methyl-3-nitro-phenyl)-2-oxo-ethyl] 2-sulfanylbenzoate
| Molecular Formula | C16H13NO5S |
|---|---|
| Molecular Weight | 331.05 g/mol |
| LogP | 3.23162 |
| Topological Polar Surface Area | 86.51 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 5 |
| Exact Mass | 331.05145 |
| Heavy Atoms | 23 |
| Complexity | 787.7901 |
Chemical Identifiers
| CAS Number | 356079-36-2 |
|---|---|
| SMILES | CC1=C(C=C(C=C1)C(=O)COC(=O)C2=CC=CC=C2S)[N+](=O)[O-] |
Product Overview
2-(4-Methyl-3-nitrophenyl)-2-oxoethyl 2-sulfanylbenzoate (CAS 356079-36-2), with molecular formula C16H13NO5S and molecular weight 331.05 g/mol. IUPAC: [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-sulfanylbenzoate.
Chemical Property Profile of 2-(4-Methyl-3-nitrophenyl)-2-oxoethyl 2-sulfanylbenzoate
Property Insights of 2-(4-Methyl-3-nitrophenyl)-2-oxoethyl 2-sulfanylbenzoate
The XLogP value of 3.23162 indicates that 2-(4-Methyl-3-nitrophenyl)-2-oxoethyl 2-sulfanylbenzoate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 86.51 Ų falls within the moderate polarity range, balancing permeability and solubility for 2-(4-Methyl-3-nitrophenyl)-2-oxoethyl 2-sulfanylbenzoate. Following Lipinski's Rule of Five, 2-(4-Methyl-3-nitrophenyl)-2-oxoethyl 2-sulfanylbenzoate has 1 hydrogen bond donor(s) and 6 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 2-(4-Methyl-3-nitrophenyl)-2-oxoethyl 2-sulfanylbenzoate?
The CAS number of 2-(4-Methyl-3-nitrophenyl)-2-oxoethyl 2-sulfanylbenzoate is 356079-36-2.
What is the molecular formula of 2-(4-Methyl-3-nitrophenyl)-2-oxoethyl 2-sulfanylbenzoate?
The molecular formula of 2-(4-Methyl-3-nitrophenyl)-2-oxoethyl 2-sulfanylbenzoate is C16H13NO5S.
What is the molecular weight of 2-(4-Methyl-3-nitrophenyl)-2-oxoethyl 2-sulfanylbenzoate?
The molecular weight of 2-(4-Methyl-3-nitrophenyl)-2-oxoethyl 2-sulfanylbenzoate is 331.05 g/mol.
Where can I buy 2-(4-Methyl-3-nitrophenyl)-2-oxoethyl 2-sulfanylbenzoate?
You can request a quote for 2-(4-Methyl-3-nitrophenyl)-2-oxoethyl 2-sulfanylbenzoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-(4-Methyl-3-nitrophenyl)-2-oxoethyl 2-sulfanylbenzoate?
Yes, KEHONG BIO provides custom synthesis services for 2-(4-Methyl-3-nitrophenyl)-2-oxoethyl 2-sulfanylbenzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.