ethyl(phenylsulfonyl)acetate
TL;DR: ethyl(phenylsulfonyl)acetate (CAS 80123-68-8) is a chemical compound with molecular formula C28H20Cl5N5O4S2 and molecular weight 728.94 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-(1H-benzimidazol-2-yl)-1,3-thiazole;6-methyl-N-phenyl-2,3-dihydro-1,4-oxathiine-5-carboxamide;1,2,3,4,5-pentachloro-6-nitrobenzene
Also Known As: ethyl(phenylsulfonyl)acetate, PL 3417, PL 3418, Carboxin, mixed with thiabendazole and quintozene, 1,4-Oxathiin-3-carboxamide, 5,6-dihydro-2-methyl-N-phenyl-, mixt. with pentachloronitrobenzene and 2-(4-thiazolyl)-1H-benzimidazole
| Molecular Formula | C28H20Cl5N5O4S2 |
|---|---|
| Molecular Weight | 728.94 g/mol |
| LogP | 10.1682 |
| Topological Polar Surface Area | 179.0 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 8 |
| Rotatable Bonds | 3 |
| Exact Mass | 728.93994 |
| Heavy Atoms | 44 |
| Complexity | 726.0 |
Chemical Identifiers
| CAS Number | 80123-68-8 |
|---|---|
| SMILES | CC1=C(SCCO1)C(=O)NC2=CC=CC=C2.C1=CC=C2C(=C1)NC(=N2)C3=CSC=N3.C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)[N+](=O)[O-] |
| InChIKey | MVTUKTRSVKPLEV-UHFFFAOYSA-N |
Product Overview
ethyl(phenylsulfonyl)acetate (CAS 80123-68-8), with molecular formula C28H20Cl5N5O4S2 and molecular weight 728.94 g/mol. IUPAC: 4-(1H-benzimidazol-2-yl)-1,3-thiazole;6-methyl-N-phenyl-2,3-dihydro-1,4-oxathiine-5-carboxamide;1,2,3,4,5-pentachloro-6-nitrobenzene.
Chemical Property Profile of ethyl(phenylsulfonyl)acetate
Property Insights of ethyl(phenylsulfonyl)acetate
The XLogP value of 10.1682 indicates that ethyl(phenylsulfonyl)acetate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 179.0 Ų indicates high polarity, suggesting ethyl(phenylsulfonyl)acetate may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, ethyl(phenylsulfonyl)acetate has 2 hydrogen bond donor(s) and 8 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of ethyl(phenylsulfonyl)acetate?
The CAS number of ethyl(phenylsulfonyl)acetate is 80123-68-8.
What is the molecular formula of ethyl(phenylsulfonyl)acetate?
The molecular formula of ethyl(phenylsulfonyl)acetate is C28H20Cl5N5O4S2.
What is the molecular weight of ethyl(phenylsulfonyl)acetate?
The molecular weight of ethyl(phenylsulfonyl)acetate is 728.94 g/mol.
Where can I buy ethyl(phenylsulfonyl)acetate?
You can request a quote for ethyl(phenylsulfonyl)acetate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for ethyl(phenylsulfonyl)acetate?
Yes, KEHONG BIO provides custom synthesis services for ethyl(phenylsulfonyl)acetate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.