2-Phenylthio-5-trifluoromethylbenzoic acid
TL;DR: 2-Phenylthio-5-trifluoromethylbenzoic acid (CAS 52548-96-6) is a chemical compound with molecular formula C14H9F3O2S and molecular weight 298.02753 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
2-phenylsulfanyl-5-(trifluoromethyl)benzoic acid
Also Known As: 2-Phenylthio-5-trifluoromethylbenzoic acid, 2-Carboxy-4-(trifluoromethyl)diphenylsulphide, 2-(phenylthio)-5-(trifluoromethyl)benzoic acid, 2-phenylsulfanyl-5-(trifluoromethyl)benzoic acid, 2-Carboxy-4-(trifluoromethyl)diphenylsulfide
Application Areas
Top 5 of 1 IPC patent classification(s) from the SureChEMBL global patent database.
Technical Specifications
| Molecular Formula | C14H9F3O2S |
| Molecular Weight | 298.02753 g/mol |
| XLogP | 4.4 |
| Topological Polar Surface Area (TPSA) | 62.6 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 3 |
| Exact Mass | 298.02753 Da |
| Heavy Atoms | 20 |
| Complexity | 340.0 |
| SMILES | C1=CC=C(C=C1)SC2=C(C=C(C=C2)C(F)(F)F)C(=O)O |
| InChIKey | QTOLCTUWRPDFOF-UHFFFAOYSA-N |
Chemical Property Profile of 2-Phenylthio-5-trifluoromethylbenzoic acid
Property Insights of 2-Phenylthio-5-trifluoromethylbenzoic acid
The XLogP value of 4.4 indicates that 2-Phenylthio-5-trifluoromethylbenzoic acid is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 62.6 Ų falls within the moderate polarity range, balancing permeability and solubility for 2-Phenylthio-5-trifluoromethylbenzoic acid. Following Lipinski's Rule of Five, 2-Phenylthio-5-trifluoromethylbenzoic acid has 1 hydrogen bond donor(s) and 6 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
What is the CAS number of 2-Phenylthio-5-trifluoromethylbenzoic acid?
The CAS number of 2-Phenylthio-5-trifluoromethylbenzoic acid is 52548-96-6.
What is the molecular formula of 2-Phenylthio-5-trifluoromethylbenzoic acid?
The molecular formula of 2-Phenylthio-5-trifluoromethylbenzoic acid is C14H9F3O2S.
What is the molecular weight of 2-Phenylthio-5-trifluoromethylbenzoic acid?
The molecular weight of 2-Phenylthio-5-trifluoromethylbenzoic acid is 298.02753 g/mol.
Where can I buy 2-Phenylthio-5-trifluoromethylbenzoic acid?
You can request a quote for 2-Phenylthio-5-trifluoromethylbenzoic acid directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for 2-Phenylthio-5-trifluoromethylbenzoic acid?
Yes, CoreyChem provides custom synthesis services for 2-Phenylthio-5-trifluoromethylbenzoic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.