2-((Phenylthio)methyl)benzoic acid
TL;DR: 2-((Phenylthio)methyl)benzoic acid (CAS 1699-03-2) is a chemical compound with molecular formula C14H12O2S and molecular weight 244.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-(phenylsulfanylmethyl)benzoic acid
Also Known As: 2-((Phenylthio)methyl)benzoic acid, 2-Phenylthiomethylbenzoic Acid, 2-(phenylsulfanylmethyl)benzoic acid, 2-(phenylthiomethyl)benzoic acid, 2-[(phenylsulfanyl)methyl]benzoic acid
| Molecular Formula | C14H12O2S |
|---|---|
| Molecular Weight | 244.06 g/mol |
| LogP | 3.5 |
| Topological Polar Surface Area | 62.6 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 4 |
| Exact Mass | 244.0558 |
| Heavy Atoms | 17 |
| Complexity | 249.0 |
Chemical Identifiers
| CAS Number | 1699-03-2 |
|---|---|
| SMILES | C1=CC=C(C=C1)SCC2=CC=CC=C2C(=O)O |
| InChIKey | QXPRAGVOCILNHG-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
2-((Phenylthio)methyl)benzoic acid (CAS 1699-03-2), with molecular formula C14H12O2S and molecular weight 244.06 g/mol. IUPAC: 2-(phenylsulfanylmethyl)benzoic acid.
Chemical Property Profile of 2-((Phenylthio)methyl)benzoic acid
Property Insights of 2-((Phenylthio)methyl)benzoic acid
The XLogP value of 3.5 indicates that 2-((Phenylthio)methyl)benzoic 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)methyl)benzoic acid. Following Lipinski's Rule of Five, 2-((Phenylthio)methyl)benzoic acid has 1 hydrogen bond donor(s) and 3 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 2-((Phenylthio)methyl)benzoic acid?
The CAS number of 2-((Phenylthio)methyl)benzoic acid is 1699-03-2.
What is the molecular formula of 2-((Phenylthio)methyl)benzoic acid?
The molecular formula of 2-((Phenylthio)methyl)benzoic acid is C14H12O2S.
What is the molecular weight of 2-((Phenylthio)methyl)benzoic acid?
The molecular weight of 2-((Phenylthio)methyl)benzoic acid is 244.06 g/mol.
Where can I buy 2-((Phenylthio)methyl)benzoic acid?
You can request a quote for 2-((Phenylthio)methyl)benzoic acid directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-((Phenylthio)methyl)benzoic acid?
Yes, KEHONG BIO provides custom synthesis services for 2-((Phenylthio)methyl)benzoic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.