S-Phenyl p-chlorothiobenzoate
TL;DR: S-Phenyl p-chlorothiobenzoate (CAS 28122-82-9) is a chemical compound with molecular formula C13H9ClOS and molecular weight 248.01 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
S-phenyl 4-chlorobenzenecarbothioate
Also Known As: S-Phenyl p-chlorothiobenzoate, S-Phenyl 4-chlorobenzothioate, S-phenyl 4-chlorobenzenecarbothioate, 4-Chlorothiobenzoic acid S-phenyl, p-Chlorothiobenzoic acid S-phenyl ester
| Molecular Formula | C13H9ClOS |
|---|---|
| Molecular Weight | 248.01 g/mol |
| LogP | 4.5 |
| Topological Polar Surface Area | 42.4 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 3 |
| Exact Mass | 248.00627 |
| Heavy Atoms | 16 |
| Complexity | 230.0 |
Chemical Identifiers
| CAS Number | 28122-82-9 |
|---|---|
| SMILES | C1=CC=C(C=C1)SC(=O)C2=CC=C(C=C2)Cl |
| InChIKey | OFQMTTINDMBGFA-UHFFFAOYSA-N |
Product Overview
S-Phenyl p-chlorothiobenzoate (CAS 28122-82-9), with molecular formula C13H9ClOS and molecular weight 248.01 g/mol. IUPAC: S-phenyl 4-chlorobenzenecarbothioate.
Chemical Property Profile of S-Phenyl p-chlorothiobenzoate
Property Insights of S-Phenyl p-chlorothiobenzoate
The XLogP value of 4.5 indicates that S-Phenyl p-chlorothiobenzoate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 42.4 Ų, S-Phenyl p-chlorothiobenzoate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, S-Phenyl p-chlorothiobenzoate has 0 hydrogen bond donor(s) and 2 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-chlorothiobenzoate?
The CAS number of S-Phenyl p-chlorothiobenzoate is 28122-82-9.
What is the molecular formula of S-Phenyl p-chlorothiobenzoate?
The molecular formula of S-Phenyl p-chlorothiobenzoate is C13H9ClOS.
What is the molecular weight of S-Phenyl p-chlorothiobenzoate?
The molecular weight of S-Phenyl p-chlorothiobenzoate is 248.01 g/mol.
Where can I buy S-Phenyl p-chlorothiobenzoate?
You can request a quote for S-Phenyl p-chlorothiobenzoate 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-chlorothiobenzoate?
Yes, KEHONG BIO provides custom synthesis services for S-Phenyl p-chlorothiobenzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.