苯硫代酸S-(4-溴苯基)酯
TL;DR: 苯硫代酸S-(4-溴苯基)酯 (CAS 28122-80-7) is a chemical compound with molecular formula C13H9BrOS and molecular weight 291.96 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
苯硫代酸S-(4-溴苯基)酯
S-(4-bromophenyl) benzenecarbothioate
Also Known As: S-(p-Bromophenyl) thiobenzoate, S-(4-bromophenyl) benzenecarbothioate, S-(4-bromophenyl) benzothioate, 4-Bromo-1-(benzoylthio)benzene, Benzenecarbothioic acid, S-(4-bromophenyl) ester
| Molecular Formula | C13H9BrOS |
|---|---|
| Molecular Weight | 291.96 g/mol |
| LogP | 4.6 |
| Topological Polar Surface Area | 42.4 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 3 |
| Exact Mass | 291.95575 |
| Heavy Atoms | 16 |
| Complexity | 230.0 |
Chemical Identifiers
| CAS Number | 28122-80-7 |
|---|---|
| SMILES | C1=CC=C(C=C1)C(=O)SC2=CC=C(C=C2)Br |
| InChIKey | SMAUCUNUIDJINO-UHFFFAOYSA-N |
Product Overview
苯硫代酸S-(4-溴苯基)酯 (CAS 28122-80-7), with molecular formula C13H9BrOS and molecular weight 291.96 g/mol. IUPAC: S-(4-bromophenyl) benzenecarbothioate.
Chemical Property Profile of 苯硫代酸S-(4-溴苯基)酯
Property Insights of 苯硫代酸S-(4-溴苯基)酯
The XLogP value of 4.6 indicates that 苯硫代酸S-(4-溴苯基)酯 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 42.4 Ų, 苯硫代酸S-(4-溴苯基)酯 exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 苯硫代酸S-(4-溴苯基)酯 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 苯硫代酸S-(4-溴苯基)酯?
The CAS number of 苯硫代酸S-(4-溴苯基)酯 is 28122-80-7.
What is the molecular formula of 苯硫代酸S-(4-溴苯基)酯?
The molecular formula of 苯硫代酸S-(4-溴苯基)酯 is C13H9BrOS.
What is the molecular weight of 苯硫代酸S-(4-溴苯基)酯?
The molecular weight of 苯硫代酸S-(4-溴苯基)酯 is 291.96 g/mol.
Where can I buy 苯硫代酸S-(4-溴苯基)酯?
You can request a quote for 苯硫代酸S-(4-溴苯基)酯 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 苯硫代酸S-(4-溴苯基)酯?
Yes, KEHONG BIO provides custom synthesis services for 苯硫代酸S-(4-溴苯基)酯 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.