4-(1,3-Dithiolan-2-yl)phenyl 4-nitrobenzoate
TL;DR: 4-(1,3-Dithiolan-2-yl)phenyl 4-nitrobenzoate (CAS 329079-33-6) is a chemical compound with molecular formula C16H13NO4S2 and molecular weight 347.03 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[4-(1,3-dithiolan-2-yl)phenyl] 4-nitrobenzoate
Also Known As: 4-(1,3-dithiolan-2-yl)phenyl 4-nitrobenzoate, 4-(1,3-dithiolan-2-yl)phenyl 4-nitrobenzenecarboxylate, [4-(1,3-dithiolan-2-yl)phenyl] 4-nitrobenzoate, 4-(1,3-dithiolan-2-yl)phenyl4-nitrobenzoate
| Molecular Formula | C16H13NO4S2 |
|---|---|
| Molecular Weight | 347.03 g/mol |
| LogP | 4.2 |
| Topological Polar Surface Area | 123.0 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 4 |
| Exact Mass | 347.0286 |
| Heavy Atoms | 23 |
| Complexity | 420.0 |
Chemical Identifiers
| CAS Number | 329079-33-6 |
|---|---|
| SMILES | C1CSC(S1)C2=CC=C(C=C2)OC(=O)C3=CC=C(C=C3)[N+](=O)[O-] |
| InChIKey | AXVFPOKFEGCTAR-UHFFFAOYSA-N |
Product Overview
4-(1,3-Dithiolan-2-yl)phenyl 4-nitrobenzoate (CAS 329079-33-6), with molecular formula C16H13NO4S2 and molecular weight 347.03 g/mol. IUPAC: [4-(1,3-dithiolan-2-yl)phenyl] 4-nitrobenzoate.
Chemical Property Profile of 4-(1,3-Dithiolan-2-yl)phenyl 4-nitrobenzoate
Property Insights of 4-(1,3-Dithiolan-2-yl)phenyl 4-nitrobenzoate
The XLogP value of 4.2 indicates that 4-(1,3-Dithiolan-2-yl)phenyl 4-nitrobenzoate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 123.0 Ų falls within the moderate polarity range, balancing permeability and solubility for 4-(1,3-Dithiolan-2-yl)phenyl 4-nitrobenzoate. Following Lipinski's Rule of Five, 4-(1,3-Dithiolan-2-yl)phenyl 4-nitrobenzoate has 0 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 4-(1,3-Dithiolan-2-yl)phenyl 4-nitrobenzoate?
The CAS number of 4-(1,3-Dithiolan-2-yl)phenyl 4-nitrobenzoate is 329079-33-6.
What is the molecular formula of 4-(1,3-Dithiolan-2-yl)phenyl 4-nitrobenzoate?
The molecular formula of 4-(1,3-Dithiolan-2-yl)phenyl 4-nitrobenzoate is C16H13NO4S2.
What is the molecular weight of 4-(1,3-Dithiolan-2-yl)phenyl 4-nitrobenzoate?
The molecular weight of 4-(1,3-Dithiolan-2-yl)phenyl 4-nitrobenzoate is 347.03 g/mol.
Where can I buy 4-(1,3-Dithiolan-2-yl)phenyl 4-nitrobenzoate?
You can request a quote for 4-(1,3-Dithiolan-2-yl)phenyl 4-nitrobenzoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-(1,3-Dithiolan-2-yl)phenyl 4-nitrobenzoate?
Yes, KEHONG BIO provides custom synthesis services for 4-(1,3-Dithiolan-2-yl)phenyl 4-nitrobenzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.