Methyl 3-nitro-4-sulfenamoylbenzoate
TL;DR: Methyl 3-nitro-4-sulfenamoylbenzoate (CAS 296276-12-5) is a chemical compound with molecular formula C8H8N2O4S and molecular weight 228.02 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 4-aminosulfanyl-3-nitrobenzoate
Also Known As: methyl 4-aminosulfanyl-3-nitrobenzoate, methyl 3-nitro-4-sulfenamoylbenzoate, methyl 4-(aminothio)-3-nitrobenzoate
| Molecular Formula | C8H8N2O4S |
|---|---|
| Molecular Weight | 228.02 g/mol |
| LogP | 1.3472 |
| Topological Polar Surface Area | 95.46 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 3 |
| Exact Mass | 228.02048 |
| Heavy Atoms | 15 |
| Complexity | 407.62817 |
Chemical Identifiers
| CAS Number | 296276-12-5 |
|---|---|
| SMILES | COC(=O)C1=CC(=C(C=C1)SN)[N+](=O)[O-] |
Product Overview
Methyl 3-nitro-4-sulfenamoylbenzoate (CAS 296276-12-5), with molecular formula C8H8N2O4S and molecular weight 228.02 g/mol. IUPAC: methyl 4-aminosulfanyl-3-nitrobenzoate.
Chemical Property Profile of Methyl 3-nitro-4-sulfenamoylbenzoate
Property Insights of Methyl 3-nitro-4-sulfenamoylbenzoate
The XLogP value of 1.3472 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Methyl 3-nitro-4-sulfenamoylbenzoate. The TPSA of 95.46 Ų falls within the moderate polarity range, balancing permeability and solubility for Methyl 3-nitro-4-sulfenamoylbenzoate. Following Lipinski's Rule of Five, Methyl 3-nitro-4-sulfenamoylbenzoate 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 Methyl 3-nitro-4-sulfenamoylbenzoate?
The CAS number of Methyl 3-nitro-4-sulfenamoylbenzoate is 296276-12-5.
What is the molecular formula of Methyl 3-nitro-4-sulfenamoylbenzoate?
The molecular formula of Methyl 3-nitro-4-sulfenamoylbenzoate is C8H8N2O4S.
What is the molecular weight of Methyl 3-nitro-4-sulfenamoylbenzoate?
The molecular weight of Methyl 3-nitro-4-sulfenamoylbenzoate is 228.02 g/mol.
Where can I buy Methyl 3-nitro-4-sulfenamoylbenzoate?
You can request a quote for Methyl 3-nitro-4-sulfenamoylbenzoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Methyl 3-nitro-4-sulfenamoylbenzoate?
Yes, KEHONG BIO provides custom synthesis services for Methyl 3-nitro-4-sulfenamoylbenzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.