3-Bromo-2-phenyl-1-benzothiopyran-1,1,4-trione
TL;DR: 3-Bromo-2-phenyl-1-benzothiopyran-1,1,4-trione (CAS 77694-72-5) is a chemical compound with molecular formula C15H9BrO3S and molecular weight 347.95 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-bromo-1,1-dioxo-2-phenylthiochromen-4-one
Also Known As: 3-bromo-1,1-dioxo-2-phenylthiochromen-4-one, 3-Bromo-2-phenyl-1-benzothiopyran-1,1,4-trione, 3-Bromo-1,1-dioxo-2-phenyl-thiochromen-4-one, 3-Bromo-2-phenyl-1lambda~6~-benzothiopyran-1,1,4-trione
| Molecular Formula | C15H9BrO3S |
|---|---|
| Molecular Weight | 347.95 g/mol |
| LogP | 3.3 |
| Topological Polar Surface Area | 59.6 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 1 |
| Exact Mass | 347.9456 |
| Heavy Atoms | 20 |
| Complexity | 538.0 |
Chemical Identifiers
| CAS Number | 77694-72-5 |
|---|---|
| SMILES | C1=CC=C(C=C1)C2=C(C(=O)C3=CC=CC=C3S2(=O)=O)Br |
| InChIKey | HQCQILWXQBHXIH-UHFFFAOYSA-N |
Product Overview
3-Bromo-2-phenyl-1-benzothiopyran-1,1,4-trione (CAS 77694-72-5), with molecular formula C15H9BrO3S and molecular weight 347.95 g/mol. IUPAC: 3-bromo-1,1-dioxo-2-phenylthiochromen-4-one.
Chemical Property Profile of 3-Bromo-2-phenyl-1-benzothiopyran-1,1,4-trione
Property Insights of 3-Bromo-2-phenyl-1-benzothiopyran-1,1,4-trione
The XLogP value of 3.3 indicates that 3-Bromo-2-phenyl-1-benzothiopyran-1,1,4-trione is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 59.6 Ų, 3-Bromo-2-phenyl-1-benzothiopyran-1,1,4-trione exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-Bromo-2-phenyl-1-benzothiopyran-1,1,4-trione has 0 hydrogen bond donor(s) and 3 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 3-Bromo-2-phenyl-1-benzothiopyran-1,1,4-trione?
The CAS number of 3-Bromo-2-phenyl-1-benzothiopyran-1,1,4-trione is 77694-72-5.
What is the molecular formula of 3-Bromo-2-phenyl-1-benzothiopyran-1,1,4-trione?
The molecular formula of 3-Bromo-2-phenyl-1-benzothiopyran-1,1,4-trione is C15H9BrO3S.
What is the molecular weight of 3-Bromo-2-phenyl-1-benzothiopyran-1,1,4-trione?
The molecular weight of 3-Bromo-2-phenyl-1-benzothiopyran-1,1,4-trione is 347.95 g/mol.
Where can I buy 3-Bromo-2-phenyl-1-benzothiopyran-1,1,4-trione?
You can request a quote for 3-Bromo-2-phenyl-1-benzothiopyran-1,1,4-trione directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-Bromo-2-phenyl-1-benzothiopyran-1,1,4-trione?
Yes, KEHONG BIO provides custom synthesis services for 3-Bromo-2-phenyl-1-benzothiopyran-1,1,4-trione and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.