O-(4-nitrophenyl) benzenecarbothioate
TL;DR: O-(4-nitrophenyl) benzenecarbothioate (CAS 13522-38-8) 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.
O-(4-nitrophenyl) benzenecarbothioate
Also Known As: O-(4-nitrophenyl) benzenecarbothioate, O-(4-Nitrophenyl) thiobenzoate, Thiobenzoic acid 4-nitrophenyl ester, 4-NITROPHENYL BENZENECARBOTHIOATE
| Molecular Formula | C13H9NO3S |
|---|---|
| Molecular Weight | 259.03 g/mol |
| LogP | 3.8 |
| Topological Polar Surface Area | 87.1 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 | 13522-38-8 |
|---|---|
| SMILES | C1=CC=C(C=C1)C(=S)OC2=CC=C(C=C2)[N+](=O)[O-] |
| InChIKey | RWIQIXPEHLCZPH-UHFFFAOYSA-N |
Product Overview
O-(4-nitrophenyl) benzenecarbothioate (CAS 13522-38-8), with molecular formula C13H9NO3S and molecular weight 259.03 g/mol. IUPAC: O-(4-nitrophenyl) benzenecarbothioate.
Chemical Property Profile of O-(4-nitrophenyl) benzenecarbothioate
Property Insights of O-(4-nitrophenyl) benzenecarbothioate
The XLogP value of 3.8 indicates that O-(4-nitrophenyl) benzenecarbothioate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 87.1 Ų falls within the moderate polarity range, balancing permeability and solubility for O-(4-nitrophenyl) benzenecarbothioate. Following Lipinski's Rule of Five, O-(4-nitrophenyl) benzenecarbothioate 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 O-(4-nitrophenyl) benzenecarbothioate?
The CAS number of O-(4-nitrophenyl) benzenecarbothioate is 13522-38-8.
What is the molecular formula of O-(4-nitrophenyl) benzenecarbothioate?
The molecular formula of O-(4-nitrophenyl) benzenecarbothioate is C13H9NO3S.
What is the molecular weight of O-(4-nitrophenyl) benzenecarbothioate?
The molecular weight of O-(4-nitrophenyl) benzenecarbothioate is 259.03 g/mol.
Where can I buy O-(4-nitrophenyl) benzenecarbothioate?
You can request a quote for O-(4-nitrophenyl) benzenecarbothioate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for O-(4-nitrophenyl) benzenecarbothioate?
Yes, KEHONG BIO provides custom synthesis services for O-(4-nitrophenyl) benzenecarbothioate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.