(Z)-methyl 3-fluoro-3-((4-hydroxy-3,5-dimethylphenyl)thio)-2-(trifluoromethyl)acrylate
TL;DR: (Z)-methyl 3-fluoro-3-((4-hydroxy-3,5-dimethylphenyl)thio)-2-(trifluoromethyl)acrylate (CAS 461661-75-6) is a chemical compound with molecular formula C13H12F4O3S and molecular weight 324.04 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl (Z)-3-fluoro-3-(4-hydroxy-3,5-dimethylphenyl)sulfanyl-2-(trifluoromethyl)prop-2-enoate
Also Known As: (Z)-methyl 3-fluoro-3-((4-hydroxy-3,5-dimethylphenyl)thio)-2-(trifluoromethyl)acrylate, methyl (Z)-3-fluoro-3-(4-hydroxy-3,5-dimethylphenyl)sulfanyl-2-(trifluoromethyl)prop-2-enoate
| Molecular Formula | C13H12F4O3S |
|---|---|
| Molecular Weight | 324.04 g/mol |
| LogP | 4.01754 |
| Topological Polar Surface Area | 46.53 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 3 |
| Exact Mass | 324.04434 |
| Heavy Atoms | 21 |
| Complexity | 570.5646 |
Chemical Identifiers
| CAS Number | 461661-75-6 |
|---|---|
| SMILES | CC1=CC(=CC(=C1O)C)S/C(=C(/C(=O)OC)\C(F)(F)F)/F |
Product Overview
(Z)-methyl 3-fluoro-3-((4-hydroxy-3,5-dimethylphenyl)thio)-2-(trifluoromethyl)acrylate (CAS 461661-75-6), with molecular formula C13H12F4O3S and molecular weight 324.04 g/mol. IUPAC: methyl (Z)-3-fluoro-3-(4-hydroxy-3,5-dimethylphenyl)sulfanyl-2-(trifluoromethyl)prop-2-enoate.
Chemical Property Profile of (Z)-methyl 3-fluoro-3-((4-hydroxy-3,5-dimethylphenyl)thio)-2-(trifluoromethyl)acrylate
Property Insights of (Z)-methyl 3-fluoro-3-((4-hydroxy-3,5-dimethylphenyl)thio)-2-(trifluoromethyl)acrylate
The XLogP value of 4.01754 indicates that (Z)-methyl 3-fluoro-3-((4-hydroxy-3,5-dimethylphenyl)thio)-2-(trifluoromethyl)acrylate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 46.53 Ų, (Z)-methyl 3-fluoro-3-((4-hydroxy-3,5-dimethylphenyl)thio)-2-(trifluoromethyl)acrylate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, (Z)-methyl 3-fluoro-3-((4-hydroxy-3,5-dimethylphenyl)thio)-2-(trifluoromethyl)acrylate has 1 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 (Z)-methyl 3-fluoro-3-((4-hydroxy-3,5-dimethylphenyl)thio)-2-(trifluoromethyl)acrylate?
The CAS number of (Z)-methyl 3-fluoro-3-((4-hydroxy-3,5-dimethylphenyl)thio)-2-(trifluoromethyl)acrylate is 461661-75-6.
What is the molecular formula of (Z)-methyl 3-fluoro-3-((4-hydroxy-3,5-dimethylphenyl)thio)-2-(trifluoromethyl)acrylate?
The molecular formula of (Z)-methyl 3-fluoro-3-((4-hydroxy-3,5-dimethylphenyl)thio)-2-(trifluoromethyl)acrylate is C13H12F4O3S.
What is the molecular weight of (Z)-methyl 3-fluoro-3-((4-hydroxy-3,5-dimethylphenyl)thio)-2-(trifluoromethyl)acrylate?
The molecular weight of (Z)-methyl 3-fluoro-3-((4-hydroxy-3,5-dimethylphenyl)thio)-2-(trifluoromethyl)acrylate is 324.04 g/mol.
Where can I buy (Z)-methyl 3-fluoro-3-((4-hydroxy-3,5-dimethylphenyl)thio)-2-(trifluoromethyl)acrylate?
You can request a quote for (Z)-methyl 3-fluoro-3-((4-hydroxy-3,5-dimethylphenyl)thio)-2-(trifluoromethyl)acrylate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for (Z)-methyl 3-fluoro-3-((4-hydroxy-3,5-dimethylphenyl)thio)-2-(trifluoromethyl)acrylate?
Yes, KEHONG BIO provides custom synthesis services for (Z)-methyl 3-fluoro-3-((4-hydroxy-3,5-dimethylphenyl)thio)-2-(trifluoromethyl)acrylate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.