(1,1,1-Trifluoro-4-oxo-4-phenylbut-2-en-2-yl) 4-methylsulfanylbenzoate
TL;DR: (1,1,1-Trifluoro-4-oxo-4-phenylbut-2-en-2-yl) 4-methylsulfanylbenzoate (CAS 149172-66-7) is a chemical compound with molecular formula C18H13F3O3S and molecular weight 366.05 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(1,1,1-trifluoro-4-oxo-4-phenylbut-2-en-2-yl) 4-methylsulfanylbenzoate
Also Known As: (2E)-1,1,1-Trifluoro-4-oxo-4-phenyl-2-buten-2-yl 4-(methylsulfanyl)benzoate
| Molecular Formula | C18H13F3O3S |
|---|---|
| Molecular Weight | 366.05 g/mol |
| LogP | 4.7 |
| Topological Polar Surface Area | 68.7 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 6 |
| Exact Mass | 366.05374 |
| Heavy Atoms | 25 |
| Complexity | 502.0 |
Chemical Identifiers
| CAS Number | 149172-66-7 |
|---|---|
| SMILES | CSC1=CC=C(C=C1)C(=O)OC(=CC(=O)C2=CC=CC=C2)C(F)(F)F |
| InChIKey | FYOXXDMISXLCKD-UHFFFAOYSA-N |
Product Overview
(1,1,1-Trifluoro-4-oxo-4-phenylbut-2-en-2-yl) 4-methylsulfanylbenzoate (CAS 149172-66-7), with molecular formula C18H13F3O3S and molecular weight 366.05 g/mol. IUPAC: (1,1,1-trifluoro-4-oxo-4-phenylbut-2-en-2-yl) 4-methylsulfanylbenzoate.
Chemical Property Profile of (1,1,1-Trifluoro-4-oxo-4-phenylbut-2-en-2-yl) 4-methylsulfanylbenzoate
Property Insights of (1,1,1-Trifluoro-4-oxo-4-phenylbut-2-en-2-yl) 4-methylsulfanylbenzoate
The XLogP value of 4.7 indicates that (1,1,1-Trifluoro-4-oxo-4-phenylbut-2-en-2-yl) 4-methylsulfanylbenzoate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 68.7 Ų falls within the moderate polarity range, balancing permeability and solubility for (1,1,1-Trifluoro-4-oxo-4-phenylbut-2-en-2-yl) 4-methylsulfanylbenzoate. Following Lipinski's Rule of Five, (1,1,1-Trifluoro-4-oxo-4-phenylbut-2-en-2-yl) 4-methylsulfanylbenzoate has 0 hydrogen bond donor(s) and 7 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 (1,1,1-Trifluoro-4-oxo-4-phenylbut-2-en-2-yl) 4-methylsulfanylbenzoate?
The CAS number of (1,1,1-Trifluoro-4-oxo-4-phenylbut-2-en-2-yl) 4-methylsulfanylbenzoate is 149172-66-7.
What is the molecular formula of (1,1,1-Trifluoro-4-oxo-4-phenylbut-2-en-2-yl) 4-methylsulfanylbenzoate?
The molecular formula of (1,1,1-Trifluoro-4-oxo-4-phenylbut-2-en-2-yl) 4-methylsulfanylbenzoate is C18H13F3O3S.
What is the molecular weight of (1,1,1-Trifluoro-4-oxo-4-phenylbut-2-en-2-yl) 4-methylsulfanylbenzoate?
The molecular weight of (1,1,1-Trifluoro-4-oxo-4-phenylbut-2-en-2-yl) 4-methylsulfanylbenzoate is 366.05 g/mol.
Where can I buy (1,1,1-Trifluoro-4-oxo-4-phenylbut-2-en-2-yl) 4-methylsulfanylbenzoate?
You can request a quote for (1,1,1-Trifluoro-4-oxo-4-phenylbut-2-en-2-yl) 4-methylsulfanylbenzoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for (1,1,1-Trifluoro-4-oxo-4-phenylbut-2-en-2-yl) 4-methylsulfanylbenzoate?
Yes, KEHONG BIO provides custom synthesis services for (1,1,1-Trifluoro-4-oxo-4-phenylbut-2-en-2-yl) 4-methylsulfanylbenzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.