3-Benzoylsulfanyl-4-methoxy-4-oxobutanoic acid
TL;DR: 3-Benzoylsulfanyl-4-methoxy-4-oxobutanoic acid (CAS 146725-66-8) is a chemical compound with molecular formula C12H12O5S and molecular weight 268.04056 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
3-benzoylsulfanyl-4-methoxy-4-oxobutanoic acid
Also Known As: Butanedioic acid, 2-(benzoylthio)-, 1-methyl ester, 3-benzoylsulfanyl-4-methoxy-4-oxo-butanoic Acid
Technical Specifications
| Molecular Formula | C12H12O5S |
| Molecular Weight | 268.04056 g/mol |
| XLogP | 1.8 |
| Topological Polar Surface Area (TPSA) | 106.0 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 7 |
| Exact Mass | 268.04056 Da |
| Heavy Atoms | 18 |
| Complexity | 322.0 |
| SMILES | COC(=O)C(CC(=O)O)SC(=O)C1=CC=CC=C1 |
| InChIKey | SLOYKONOXFTPAA-UHFFFAOYSA-N |
Chemical Property Profile of 3-Benzoylsulfanyl-4-methoxy-4-oxobutanoic acid
Property Insights of 3-Benzoylsulfanyl-4-methoxy-4-oxobutanoic acid
The XLogP value of 1.8 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-Benzoylsulfanyl-4-methoxy-4-oxobutanoic acid. The TPSA of 106.0 Ų falls within the moderate polarity range, balancing permeability and solubility for 3-Benzoylsulfanyl-4-methoxy-4-oxobutanoic acid. Following Lipinski's Rule of Five, 3-Benzoylsulfanyl-4-methoxy-4-oxobutanoic 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 3-Benzoylsulfanyl-4-methoxy-4-oxobutanoic acid?
The CAS number of 3-Benzoylsulfanyl-4-methoxy-4-oxobutanoic acid is 146725-66-8.
What is the molecular formula of 3-Benzoylsulfanyl-4-methoxy-4-oxobutanoic acid?
The molecular formula of 3-Benzoylsulfanyl-4-methoxy-4-oxobutanoic acid is C12H12O5S.
What is the molecular weight of 3-Benzoylsulfanyl-4-methoxy-4-oxobutanoic acid?
The molecular weight of 3-Benzoylsulfanyl-4-methoxy-4-oxobutanoic acid is 268.04056 g/mol.
Where can I buy 3-Benzoylsulfanyl-4-methoxy-4-oxobutanoic acid?
You can request a quote for 3-Benzoylsulfanyl-4-methoxy-4-oxobutanoic acid directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for 3-Benzoylsulfanyl-4-methoxy-4-oxobutanoic acid?
Yes, CoreyChem provides custom synthesis services for 3-Benzoylsulfanyl-4-methoxy-4-oxobutanoic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.