3-Benzofurancarboxylic acid, 6-bromo-5-(hydroperoxyacetyl)-2-((phenylthio)methyl)-, ethyl ester
TL;DR: 3-Benzofurancarboxylic acid, 6-bromo-5-(hydroperoxyacetyl)-2-((phenylthio)methyl)-, ethyl ester (CAS 82039-79-0) is a chemical compound with molecular formula C20H17BrO6S and molecular weight 463.99 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-[[6-bromo-3-ethoxycarbonyl-2-(phenylsulfanylmethyl)-1-benzofuran-5-yl]oxy]acetic acid
Also Known As: 3-Benzofurancarboxylic acid, 6-bromo-5-(hydroperoxyacetyl)-2-((phenylthio)methyl)-, ethyl ester, 5-(2-Phenylthiomethyl-3-carbethoxy-6-bromobenzofuryl)oxyacetic acid, 3-Benzofurancarboxylic acid, 6-bromo-5-(carboxymethoxy)-2-((phenylthio)methyl)-, 3-ethyl ester, 6-Bromo-5-(hydroperoxyacetyl)-2-((phenylthio)methyl)-3-benzofurancarboxylic acid ethyl ester, 2-[[6-bromo-3-ethoxycarbonyl-2-(phenylsulfanylmethyl)-1-benzofuran-5-yl]oxy]acetic acid
| Molecular Formula | C20H17BrO6S |
|---|---|
| Molecular Weight | 463.99 g/mol |
| LogP | 5.1277 |
| Topological Polar Surface Area | 85.97 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 8 |
| Exact Mass | 463.99292 |
| Heavy Atoms | 28 |
| Complexity | 998.8486 |
Chemical Identifiers
| CAS Number | 82039-79-0 |
|---|---|
| SMILES | CCOC(=O)C1=C(OC2=CC(=C(C=C21)OCC(=O)O)Br)CSC3=CC=CC=C3 |
Product Overview
3-Benzofurancarboxylic acid, 6-bromo-5-(hydroperoxyacetyl)-2-((phenylthio)methyl)-, ethyl ester (CAS 82039-79-0), with molecular formula C20H17BrO6S and molecular weight 463.99 g/mol. IUPAC: 2-[[6-bromo-3-ethoxycarbonyl-2-(phenylsulfanylmethyl)-1-benzofuran-5-yl]oxy]acetic acid.
Chemical Property Profile of 3-Benzofurancarboxylic acid, 6-bromo-5-(hydroperoxyacetyl)-2-((phenylthio)methyl)-, ethyl ester
Property Insights of 3-Benzofurancarboxylic acid, 6-bromo-5-(hydroperoxyacetyl)-2-((phenylthio)methyl)-, ethyl ester
The XLogP value of 5.1277 indicates that 3-Benzofurancarboxylic acid, 6-bromo-5-(hydroperoxyacetyl)-2-((phenylthio)methyl)-, ethyl ester is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 85.97 Ų falls within the moderate polarity range, balancing permeability and solubility for 3-Benzofurancarboxylic acid, 6-bromo-5-(hydroperoxyacetyl)-2-((phenylthio)methyl)-, ethyl ester. Following Lipinski's Rule of Five, 3-Benzofurancarboxylic acid, 6-bromo-5-(hydroperoxyacetyl)-2-((phenylthio)methyl)-, ethyl ester has 1 hydrogen bond donor(s) and 6 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 3-Benzofurancarboxylic acid, 6-bromo-5-(hydroperoxyacetyl)-2-((phenylthio)methyl)-, ethyl ester?
The CAS number of 3-Benzofurancarboxylic acid, 6-bromo-5-(hydroperoxyacetyl)-2-((phenylthio)methyl)-, ethyl ester is 82039-79-0.
What is the molecular formula of 3-Benzofurancarboxylic acid, 6-bromo-5-(hydroperoxyacetyl)-2-((phenylthio)methyl)-, ethyl ester?
The molecular formula of 3-Benzofurancarboxylic acid, 6-bromo-5-(hydroperoxyacetyl)-2-((phenylthio)methyl)-, ethyl ester is C20H17BrO6S.
What is the molecular weight of 3-Benzofurancarboxylic acid, 6-bromo-5-(hydroperoxyacetyl)-2-((phenylthio)methyl)-, ethyl ester?
The molecular weight of 3-Benzofurancarboxylic acid, 6-bromo-5-(hydroperoxyacetyl)-2-((phenylthio)methyl)-, ethyl ester is 463.99 g/mol.
Where can I buy 3-Benzofurancarboxylic acid, 6-bromo-5-(hydroperoxyacetyl)-2-((phenylthio)methyl)-, ethyl ester?
You can request a quote for 3-Benzofurancarboxylic acid, 6-bromo-5-(hydroperoxyacetyl)-2-((phenylthio)methyl)-, ethyl ester directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-Benzofurancarboxylic acid, 6-bromo-5-(hydroperoxyacetyl)-2-((phenylthio)methyl)-, ethyl ester?
Yes, KEHONG BIO provides custom synthesis services for 3-Benzofurancarboxylic acid, 6-bromo-5-(hydroperoxyacetyl)-2-((phenylthio)methyl)-, ethyl ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.