3-(Phenylthio)benzoic acid
TL;DR: 3-(Phenylthio)benzoic acid (CAS 5537-72-4) is a chemical compound with molecular formula C13H10O2S and molecular weight 230.04 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-phenylsulfanylbenzoic acid
Also Known As: 3-(Phenylthio)benzoic acid, m- benzoicacid, 3-phenylsulfanylbenzoic acid, 3-(phenylsulfanyl)benzoic acid, benzoic acid, 3-(phenylthio)-
| Molecular Formula | C13H10O2S |
|---|---|
| Molecular Weight | 230.04 g/mol |
| LogP | 4.5 |
| Topological Polar Surface Area | 62.6 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 3 |
| Exact Mass | 230.04015 |
| Heavy Atoms | 16 |
| Complexity | 236.0 |
Chemical Identifiers
| CAS Number | 5537-72-4 |
|---|---|
| SMILES | C1=CC=C(C=C1)SC2=CC=CC(=C2)C(=O)O |
| InChIKey | WMPJADCISOEVQV-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
3-(Phenylthio)benzoic acid (CAS 5537-72-4), with molecular formula C13H10O2S and molecular weight 230.04 g/mol. IUPAC: 3-phenylsulfanylbenzoic acid.
Chemical Property Profile of 3-(Phenylthio)benzoic acid
Property Insights of 3-(Phenylthio)benzoic acid
The XLogP value of 4.5 indicates that 3-(Phenylthio)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 3-(Phenylthio)benzoic acid. Following Lipinski's Rule of Five, 3-(Phenylthio)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 3-(Phenylthio)benzoic acid?
The CAS number of 3-(Phenylthio)benzoic acid is 5537-72-4.
What is the molecular formula of 3-(Phenylthio)benzoic acid?
The molecular formula of 3-(Phenylthio)benzoic acid is C13H10O2S.
What is the molecular weight of 3-(Phenylthio)benzoic acid?
The molecular weight of 3-(Phenylthio)benzoic acid is 230.04 g/mol.
Where can I buy 3-(Phenylthio)benzoic acid?
You can request a quote for 3-(Phenylthio)benzoic acid directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-(Phenylthio)benzoic acid?
Yes, KEHONG BIO provides custom synthesis services for 3-(Phenylthio)benzoic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.