3-Chloro-4-(methylthio)-benzoic acid methyl ester
TL;DR: 3-Chloro-4-(methylthio)-benzoic acid methyl ester (CAS 105442-23-7) is a chemical compound with molecular formula C9H9ClO2S and molecular weight 216.00117 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
methyl 3-chloro-4-methylsulfanylbenzoate
Also Known As: 3-Chloro-4-(methylthio)-benzoic acid methyl ester, 3-Cl-4-CH3S-C6H3-COOCH3, methyl 3-chloro-4-methylsulfanylbenzoate, methyl 3-chloro-4-methylsulfanyl-benzoate, 3-Chloro-4-(methylthio)-benzoicacidmethylester
Technical Specifications
| Molecular Formula | C9H9ClO2S |
| Molecular Weight | 216.00117 g/mol |
| XLogP | 2.9 |
| Topological Polar Surface Area (TPSA) | 51.6 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 3 |
| Exact Mass | 216.00117 Da |
| Heavy Atoms | 13 |
| Complexity | 186.0 |
| SMILES | COC(=O)C1=CC(=C(C=C1)SC)Cl |
| InChIKey | RKEOCHLSEHNYMF-UHFFFAOYSA-N |
Chemical Property Profile of 3-Chloro-4-(methylthio)-benzoic acid methyl ester
Property Insights of 3-Chloro-4-(methylthio)-benzoic acid methyl ester
The XLogP value of 2.9 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-Chloro-4-(methylthio)-benzoic acid methyl ester. With a topological polar surface area (TPSA) of 51.6 Ų, 3-Chloro-4-(methylthio)-benzoic acid methyl ester exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-Chloro-4-(methylthio)-benzoic acid methyl ester 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
What is the CAS number of 3-Chloro-4-(methylthio)-benzoic acid methyl ester?
The CAS number of 3-Chloro-4-(methylthio)-benzoic acid methyl ester is 105442-23-7.
What is the molecular formula of 3-Chloro-4-(methylthio)-benzoic acid methyl ester?
The molecular formula of 3-Chloro-4-(methylthio)-benzoic acid methyl ester is C9H9ClO2S.
What is the molecular weight of 3-Chloro-4-(methylthio)-benzoic acid methyl ester?
The molecular weight of 3-Chloro-4-(methylthio)-benzoic acid methyl ester is 216.00117 g/mol.
Where can I buy 3-Chloro-4-(methylthio)-benzoic acid methyl ester?
You can request a quote for 3-Chloro-4-(methylthio)-benzoic acid methyl ester directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for 3-Chloro-4-(methylthio)-benzoic acid methyl ester?
Yes, CoreyChem provides custom synthesis services for 3-Chloro-4-(methylthio)-benzoic acid methyl ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.