Methyl 5-(benzylsulfanyl)-3-hydroxy-4-(trifluoromethyl)thiophene-2-carboxylate
TL;DR: Methyl 5-(benzylsulfanyl)-3-hydroxy-4-(trifluoromethyl)thiophene-2-carboxylate (CAS 494745-12-9) is a chemical compound with molecular formula C14H11F3O3S2 and molecular weight 348.01 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 5-benzylsulfanyl-3-hydroxy-4-(trifluoromethyl)thiophene-2-carboxylate
Also Known As: methyl 5-(benzylthio)-3-hydroxy-4-(trifluoromethyl)thiophene-2-carboxylate, (2E)-5-benzylsulfanyl-2-[hydroxy(methoxy)methylidene]-4-(trifluoromethyl)thiophen-3-one, 5-benzylsulfanyl-2-[hydroxy(methoxy)methylidene]-4-(trifluoromethyl)thiophen-3-one, methyl 5-(benzylsulfanyl)-3-hydroxy-4-(trifluoromethyl)thiophene-2-carboxylate
| Molecular Formula | C14H11F3O3S2 |
|---|---|
| Molecular Weight | 348.01 g/mol |
| LogP | 4.5514 |
| Topological Polar Surface Area | 46.53 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 4 |
| Exact Mass | 348.01016 |
| Heavy Atoms | 22 |
| Complexity | 665.9628 |
Chemical Identifiers
| CAS Number | 494745-12-9 |
|---|---|
| SMILES | COC(=O)C1=C(C(=C(S1)SCC2=CC=CC=C2)C(F)(F)F)O |
Product Overview
Methyl 5-(benzylsulfanyl)-3-hydroxy-4-(trifluoromethyl)thiophene-2-carboxylate (CAS 494745-12-9), with molecular formula C14H11F3O3S2 and molecular weight 348.01 g/mol. IUPAC: methyl 5-benzylsulfanyl-3-hydroxy-4-(trifluoromethyl)thiophene-2-carboxylate.
Chemical Property Profile of Methyl 5-(benzylsulfanyl)-3-hydroxy-4-(trifluoromethyl)thiophene-2-carboxylate
Property Insights of Methyl 5-(benzylsulfanyl)-3-hydroxy-4-(trifluoromethyl)thiophene-2-carboxylate
The XLogP value of 4.5514 indicates that Methyl 5-(benzylsulfanyl)-3-hydroxy-4-(trifluoromethyl)thiophene-2-carboxylate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 46.53 Ų, Methyl 5-(benzylsulfanyl)-3-hydroxy-4-(trifluoromethyl)thiophene-2-carboxylate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Methyl 5-(benzylsulfanyl)-3-hydroxy-4-(trifluoromethyl)thiophene-2-carboxylate has 1 hydrogen bond donor(s) and 5 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 Methyl 5-(benzylsulfanyl)-3-hydroxy-4-(trifluoromethyl)thiophene-2-carboxylate?
The CAS number of Methyl 5-(benzylsulfanyl)-3-hydroxy-4-(trifluoromethyl)thiophene-2-carboxylate is 494745-12-9.
What is the molecular formula of Methyl 5-(benzylsulfanyl)-3-hydroxy-4-(trifluoromethyl)thiophene-2-carboxylate?
The molecular formula of Methyl 5-(benzylsulfanyl)-3-hydroxy-4-(trifluoromethyl)thiophene-2-carboxylate is C14H11F3O3S2.
What is the molecular weight of Methyl 5-(benzylsulfanyl)-3-hydroxy-4-(trifluoromethyl)thiophene-2-carboxylate?
The molecular weight of Methyl 5-(benzylsulfanyl)-3-hydroxy-4-(trifluoromethyl)thiophene-2-carboxylate is 348.01 g/mol.
Where can I buy Methyl 5-(benzylsulfanyl)-3-hydroxy-4-(trifluoromethyl)thiophene-2-carboxylate?
You can request a quote for Methyl 5-(benzylsulfanyl)-3-hydroxy-4-(trifluoromethyl)thiophene-2-carboxylate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Methyl 5-(benzylsulfanyl)-3-hydroxy-4-(trifluoromethyl)thiophene-2-carboxylate?
Yes, KEHONG BIO provides custom synthesis services for Methyl 5-(benzylsulfanyl)-3-hydroxy-4-(trifluoromethyl)thiophene-2-carboxylate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.