S-Phenyl p-nitrothiobenzoate
TL;DR: S-Phenyl p-nitrothiobenzoate (CAS 3128-43-6) is a chemical compound with molecular formula C13H9NO3S and molecular weight 259.03 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
S-phenyl 4-nitrobenzenecarbothioate
Also Known As: S-Phenyl p-nitrothiobenzoate, S-phenyl 4-nitrobenzenecarbothioate, Benzoic acid,S-phenyl ester, NCIOpen2_002410, S-phenyl 4-nitrobenzothioate
| Molecular Formula | C13H9NO3S |
|---|---|
| Molecular Weight | 259.03 g/mol |
| LogP | 3.7 |
| Topological Polar Surface Area | 88.2 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 3 |
| Exact Mass | 259.0303 |
| Heavy Atoms | 18 |
| Complexity | 302.0 |
Chemical Identifiers
| CAS Number | 3128-43-6 |
|---|---|
| SMILES | C1=CC=C(C=C1)SC(=O)C2=CC=C(C=C2)[N+](=O)[O-] |
| InChIKey | OJZKFJGPRODCAB-UHFFFAOYSA-N |
Product Overview
S-Phenyl p-nitrothiobenzoate (CAS 3128-43-6), with molecular formula C13H9NO3S and molecular weight 259.03 g/mol. IUPAC: S-phenyl 4-nitrobenzenecarbothioate.
Chemical Property Profile of S-Phenyl p-nitrothiobenzoate
Property Insights of S-Phenyl p-nitrothiobenzoate
The XLogP value of 3.7 indicates that S-Phenyl p-nitrothiobenzoate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 88.2 Ų falls within the moderate polarity range, balancing permeability and solubility for S-Phenyl p-nitrothiobenzoate. Following Lipinski's Rule of Five, S-Phenyl p-nitrothiobenzoate has 0 hydrogen bond donor(s) and 4 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 S-Phenyl p-nitrothiobenzoate?
The CAS number of S-Phenyl p-nitrothiobenzoate is 3128-43-6.
What is the molecular formula of S-Phenyl p-nitrothiobenzoate?
The molecular formula of S-Phenyl p-nitrothiobenzoate is C13H9NO3S.
What is the molecular weight of S-Phenyl p-nitrothiobenzoate?
The molecular weight of S-Phenyl p-nitrothiobenzoate is 259.03 g/mol.
Where can I buy S-Phenyl p-nitrothiobenzoate?
You can request a quote for S-Phenyl p-nitrothiobenzoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for S-Phenyl p-nitrothiobenzoate?
Yes, KEHONG BIO provides custom synthesis services for S-Phenyl p-nitrothiobenzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.