Benzoic acid, 2-(((4-methylphenyl)thio)carbonyl)-, methyl ester
TL;DR: Benzoic acid, 2-(((4-methylphenyl)thio)carbonyl)-, methyl ester (CAS 42797-32-0) is a chemical compound with molecular formula C16H14O3S and molecular weight 286.07 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 2-(4-methylphenyl)sulfanylcarbonylbenzoate
Also Known As: Benzoic acid, 2-(((4-methylphenyl)thio)carbonyl)-, methyl ester, methyl 2-(4-methylphenyl)sulfanylcarbonylbenzoate, methyl 2-{[(4-methylphenyl)sulfanyl]carbonyl}benzoate, Benzoic acid,2-[[(4-methylphenyl)thio]carbonyl]-methyl ester
| Molecular Formula | C16H14O3S |
|---|---|
| Molecular Weight | 286.07 g/mol |
| LogP | 3.9 |
| Topological Polar Surface Area | 68.7 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 5 |
| Exact Mass | 286.06638 |
| Heavy Atoms | 20 |
| Complexity | 348.0 |
Chemical Identifiers
| CAS Number | 42797-32-0 |
|---|---|
| SMILES | CC1=CC=C(C=C1)SC(=O)C2=CC=CC=C2C(=O)OC |
| InChIKey | STCHTJHDQHUSCS-UHFFFAOYSA-N |
Product Overview
Benzoic acid, 2-(((4-methylphenyl)thio)carbonyl)-, methyl ester (CAS 42797-32-0), with molecular formula C16H14O3S and molecular weight 286.07 g/mol. IUPAC: methyl 2-(4-methylphenyl)sulfanylcarbonylbenzoate.
Chemical Property Profile of Benzoic acid, 2-(((4-methylphenyl)thio)carbonyl)-, methyl ester
Property Insights of Benzoic acid, 2-(((4-methylphenyl)thio)carbonyl)-, methyl ester
The XLogP value of 3.9 indicates that Benzoic acid, 2-(((4-methylphenyl)thio)carbonyl)-, methyl ester is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 68.7 Ų falls within the moderate polarity range, balancing permeability and solubility for Benzoic acid, 2-(((4-methylphenyl)thio)carbonyl)-, methyl ester. Following Lipinski's Rule of Five, Benzoic acid, 2-(((4-methylphenyl)thio)carbonyl)-, methyl ester has 0 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 Benzoic acid, 2-(((4-methylphenyl)thio)carbonyl)-, methyl ester?
The CAS number of Benzoic acid, 2-(((4-methylphenyl)thio)carbonyl)-, methyl ester is 42797-32-0.
What is the molecular formula of Benzoic acid, 2-(((4-methylphenyl)thio)carbonyl)-, methyl ester?
The molecular formula of Benzoic acid, 2-(((4-methylphenyl)thio)carbonyl)-, methyl ester is C16H14O3S.
What is the molecular weight of Benzoic acid, 2-(((4-methylphenyl)thio)carbonyl)-, methyl ester?
The molecular weight of Benzoic acid, 2-(((4-methylphenyl)thio)carbonyl)-, methyl ester is 286.07 g/mol.
Where can I buy Benzoic acid, 2-(((4-methylphenyl)thio)carbonyl)-, methyl ester?
You can request a quote for Benzoic acid, 2-(((4-methylphenyl)thio)carbonyl)-, methyl ester directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Benzoic acid, 2-(((4-methylphenyl)thio)carbonyl)-, methyl ester?
Yes, KEHONG BIO provides custom synthesis services for Benzoic acid, 2-(((4-methylphenyl)thio)carbonyl)-, methyl ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.