![2-[(1,3-Benzodioxol-5-ylmethyl)thio]benzoic acid structure](/static/products/5853/5853-83-8.webp)
2-[(1,3-Benzodioxol-5-ylmethyl)thio]benzoic acid
TL;DR: 2-[(1,3-Benzodioxol-5-ylmethyl)thio]benzoic acid (CAS 5853-83-8) is a chemical compound with molecular formula C15H12O4S and molecular weight 288.05 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-(1,3-benzodioxol-5-ylmethylsulfanyl)benzoic acid
Also Known As: 2-[(1,3-benzodioxol-5-ylmethyl)thio]benzoic acid, BIM-0034063.P001, 2-(1,3-benzodioxol-5-ylmethylsulfanyl)benzoic acid, 2-[(1,3-benzodioxol-5-ylmethyl)sulfanyl]benzoic acid, benzoic acid, 2-[(1,3-benzodioxol-5-ylmethyl)thio]-
| Molecular Formula | C15H12O4S |
|---|---|
| Molecular Weight | 288.05 g/mol |
| LogP | 3.3 |
| Topological Polar Surface Area | 81.1 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 4 |
| Exact Mass | 288.04562 |
| Heavy Atoms | 20 |
| Complexity | 349.0 |
Chemical Identifiers
| CAS Number | 5853-83-8 |
|---|---|
| SMILES | C1OC2=C(O1)C=C(C=C2)CSC3=CC=CC=C3C(=O)O |
| InChIKey | DWPSVPGCPOWNJN-UHFFFAOYSA-N |
Product Overview
2-[(1,3-Benzodioxol-5-ylmethyl)thio]benzoic acid (CAS 5853-83-8), with molecular formula C15H12O4S and molecular weight 288.05 g/mol. IUPAC: 2-(1,3-benzodioxol-5-ylmethylsulfanyl)benzoic acid.
Chemical Property Profile of 2-[(1,3-Benzodioxol-5-ylmethyl)thio]benzoic acid
Property Insights of 2-[(1,3-Benzodioxol-5-ylmethyl)thio]benzoic acid
The XLogP value of 3.3 indicates that 2-[(1,3-Benzodioxol-5-ylmethyl)thio]benzoic acid is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 81.1 Ų falls within the moderate polarity range, balancing permeability and solubility for 2-[(1,3-Benzodioxol-5-ylmethyl)thio]benzoic acid. Following Lipinski's Rule of Five, 2-[(1,3-Benzodioxol-5-ylmethyl)thio]benzoic acid has 1 hydrogen bond donor(s) and 5 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-[(1,3-Benzodioxol-5-ylmethyl)thio]benzoic acid?
The CAS number of 2-[(1,3-Benzodioxol-5-ylmethyl)thio]benzoic acid is 5853-83-8.
What is the molecular formula of 2-[(1,3-Benzodioxol-5-ylmethyl)thio]benzoic acid?
The molecular formula of 2-[(1,3-Benzodioxol-5-ylmethyl)thio]benzoic acid is C15H12O4S.
What is the molecular weight of 2-[(1,3-Benzodioxol-5-ylmethyl)thio]benzoic acid?
The molecular weight of 2-[(1,3-Benzodioxol-5-ylmethyl)thio]benzoic acid is 288.05 g/mol.
Where can I buy 2-[(1,3-Benzodioxol-5-ylmethyl)thio]benzoic acid?
You can request a quote for 2-[(1,3-Benzodioxol-5-ylmethyl)thio]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-[(1,3-Benzodioxol-5-ylmethyl)thio]benzoic acid?
Yes, KEHONG BIO provides custom synthesis services for 2-[(1,3-Benzodioxol-5-ylmethyl)thio]benzoic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.