Tosylacetonitrile
TL;DR: Tosylacetonitrile (CAS 5697-44-9) is a chemical compound with molecular formula C9H9NO2S and molecular weight 195.04 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-(4-methylphenyl)sulfonylacetonitrile
Also Known As: p-Toluenesulfonylacetonitrile, 2-tosylacetonitrile, Tosylacetonitrile, p-Tolylsulfonylacetonitrile, 4-Toluenesulfonylacetonitrile
| Molecular Formula | C9H9NO2S |
|---|---|
| Molecular Weight | 195.04 g/mol |
| LogP | 1.3 |
| Topological Polar Surface Area | 66.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 2 |
| Exact Mass | 195.0354 |
| Heavy Atoms | 13 |
| Complexity | 298.0 |
Chemical Identifiers
| CAS Number | 5697-44-9 |
|---|---|
| SMILES | CC1=CC=C(C=C1)S(=O)(=O)CC#N |
| InChIKey | BBNNLJMGPASZPD-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 8 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Tosylacetonitrile (CAS 5697-44-9), with molecular formula C9H9NO2S and molecular weight 195.04 g/mol. IUPAC: 2-(4-methylphenyl)sulfonylacetonitrile.
Chemical Property Profile of Tosylacetonitrile
Property Insights of Tosylacetonitrile
The XLogP value of 1.3 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Tosylacetonitrile. The TPSA of 66.3 Ų falls within the moderate polarity range, balancing permeability and solubility for Tosylacetonitrile. Following Lipinski's Rule of Five, Tosylacetonitrile 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 Tosylacetonitrile?
The CAS number of Tosylacetonitrile is 5697-44-9.
What is the molecular formula of Tosylacetonitrile?
The molecular formula of Tosylacetonitrile is C9H9NO2S.
What is the molecular weight of Tosylacetonitrile?
The molecular weight of Tosylacetonitrile is 195.04 g/mol.
Where can I buy Tosylacetonitrile?
You can request a quote for Tosylacetonitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Tosylacetonitrile?
Yes, KEHONG BIO provides custom synthesis services for Tosylacetonitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.