![3,3-Dimethyl-4-[(4-methylbenzenesulfonyl)oxy]butanenitrile structure](/static/products/1294/129415-92-5.webp)
3,3-Dimethyl-4-[(4-methylbenzenesulfonyl)oxy]butanenitrile
TL;DR: 3,3-Dimethyl-4-[(4-methylbenzenesulfonyl)oxy]butanenitrile (CAS 129415-92-5) is a chemical compound with molecular formula C13H17NO3S and molecular weight 267.09293 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
(3-cyano-2,2-dimethylpropyl) 4-methylbenzenesulfonate
Also Known As: 3,3-dimethyl-4-[(4-methylbenzenesulfonyl)oxy]butanenitrile, (3-cyano-2,2-dimethylpropyl) 4-methylbenzenesulfonate, 3-Cyano-2,2-dimethylpropyl 4-methylbenzenesulfonate, A1-02874, Toluene-4-sulfonic acid 3-cyano-2,2-dimethyl-propyl ester
Application Areas
Top 5 of 2 IPC patent classification(s) from the SureChEMBL global patent database.
Technical Specifications
| Molecular Formula | C13H17NO3S |
| Molecular Weight | 267.09293 g/mol |
| XLogP | 2.3 |
| Topological Polar Surface Area (TPSA) | 75.5 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 5 |
| Exact Mass | 267.09293 Da |
| Heavy Atoms | 18 |
| Complexity | 405.0 |
| SMILES | CC1=CC=C(C=C1)S(=O)(=O)OCC(C)(C)CC#N |
| InChIKey | XICPDHQLAOBFMC-UHFFFAOYSA-N |
Chemical Property Profile of 3,3-Dimethyl-4-[(4-methylbenzenesulfonyl)oxy]butanenitrile
Property Insights of 3,3-Dimethyl-4-[(4-methylbenzenesulfonyl)oxy]butanenitrile
The XLogP value of 2.3 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3,3-Dimethyl-4-[(4-methylbenzenesulfonyl)oxy]butanenitrile. The TPSA of 75.5 Ų falls within the moderate polarity range, balancing permeability and solubility for 3,3-Dimethyl-4-[(4-methylbenzenesulfonyl)oxy]butanenitrile. Following Lipinski's Rule of Five, 3,3-Dimethyl-4-[(4-methylbenzenesulfonyl)oxy]butanenitrile has 0 hydrogen bond donor(s) and 4 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
What is the CAS number of 3,3-Dimethyl-4-[(4-methylbenzenesulfonyl)oxy]butanenitrile?
The CAS number of 3,3-Dimethyl-4-[(4-methylbenzenesulfonyl)oxy]butanenitrile is 129415-92-5.
What is the molecular formula of 3,3-Dimethyl-4-[(4-methylbenzenesulfonyl)oxy]butanenitrile?
The molecular formula of 3,3-Dimethyl-4-[(4-methylbenzenesulfonyl)oxy]butanenitrile is C13H17NO3S.
What is the molecular weight of 3,3-Dimethyl-4-[(4-methylbenzenesulfonyl)oxy]butanenitrile?
The molecular weight of 3,3-Dimethyl-4-[(4-methylbenzenesulfonyl)oxy]butanenitrile is 267.09293 g/mol.
Where can I buy 3,3-Dimethyl-4-[(4-methylbenzenesulfonyl)oxy]butanenitrile?
You can request a quote for 3,3-Dimethyl-4-[(4-methylbenzenesulfonyl)oxy]butanenitrile directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for 3,3-Dimethyl-4-[(4-methylbenzenesulfonyl)oxy]butanenitrile?
Yes, CoreyChem provides custom synthesis services for 3,3-Dimethyl-4-[(4-methylbenzenesulfonyl)oxy]butanenitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.