2-Chloro-3-(phenylsulphonyl)acrylonitrile
TL;DR: 2-Chloro-3-(phenylsulphonyl)acrylonitrile (CAS 60736-58-5) is a chemical compound with molecular formula C9H6ClNO2S and molecular weight 226.98 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-(benzenesulfonyl)-2-chloroprop-2-enenitrile
Also Known As: 2-Chloro-3-(phenylsulphonyl)acrylonitrile, 3-(benzenesulfonyl)-2-chloroprop-2-enenitrile, Phenyl-(2-chlor-2-cyan-vinyl)sulfon, alpha-chloro-beta-phenylsulphonyl-acrylonitrile, 2-Propenenitrile,2-chloro-3-(phenylsulfonyl)-
| Molecular Formula | C9H6ClNO2S |
|---|---|
| Molecular Weight | 226.98 g/mol |
| LogP | 1.9 |
| Topological Polar Surface Area | 66.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 2 |
| Exact Mass | 226.98077 |
| Heavy Atoms | 14 |
| Complexity | 365.0 |
Chemical Identifiers
| CAS Number | 60736-58-5 |
|---|---|
| SMILES | C1=CC=C(C=C1)S(=O)(=O)C=C(C#N)Cl |
| InChIKey | ZIZQOIFYBUUDKK-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 11 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
2-Chloro-3-(phenylsulphonyl)acrylonitrile (CAS 60736-58-5), with molecular formula C9H6ClNO2S and molecular weight 226.98 g/mol. IUPAC: 3-(benzenesulfonyl)-2-chloroprop-2-enenitrile.
Chemical Property Profile of 2-Chloro-3-(phenylsulphonyl)acrylonitrile
Property Insights of 2-Chloro-3-(phenylsulphonyl)acrylonitrile
The XLogP value of 1.9 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 2-Chloro-3-(phenylsulphonyl)acrylonitrile. The TPSA of 66.3 Ų falls within the moderate polarity range, balancing permeability and solubility for 2-Chloro-3-(phenylsulphonyl)acrylonitrile. Following Lipinski's Rule of Five, 2-Chloro-3-(phenylsulphonyl)acrylonitrile has 0 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-Chloro-3-(phenylsulphonyl)acrylonitrile?
The CAS number of 2-Chloro-3-(phenylsulphonyl)acrylonitrile is 60736-58-5.
What is the molecular formula of 2-Chloro-3-(phenylsulphonyl)acrylonitrile?
The molecular formula of 2-Chloro-3-(phenylsulphonyl)acrylonitrile is C9H6ClNO2S.
What is the molecular weight of 2-Chloro-3-(phenylsulphonyl)acrylonitrile?
The molecular weight of 2-Chloro-3-(phenylsulphonyl)acrylonitrile is 226.98 g/mol.
Where can I buy 2-Chloro-3-(phenylsulphonyl)acrylonitrile?
You can request a quote for 2-Chloro-3-(phenylsulphonyl)acrylonitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-Chloro-3-(phenylsulphonyl)acrylonitrile?
Yes, KEHONG BIO provides custom synthesis services for 2-Chloro-3-(phenylsulphonyl)acrylonitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.