4-Methylsulfonyl-4-benzoyl-butyronitrile
TL;DR: 4-Methylsulfonyl-4-benzoyl-butyronitrile (CAS 22818-11-7) is a chemical compound with molecular formula C12H13NO3S and molecular weight 251.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-methylsulfonyl-5-oxo-5-phenylpentanenitrile
Also Known As: 4-Methylsulfonyl-4-benzoyl-butyronitrile, 4-methylsulfonyl-4-benzoylbutyronitrile, gamma-Methylsulfonyl-gamma-benzoylbutyronitril, 4-methylsulfonyl-5-oxo-5-phenylpentanenitrile, 4-(Methylsulfonyl)-5-oxo-5-phenylpentanenitrile #
| Molecular Formula | C12H13NO3S |
|---|---|
| Molecular Weight | 251.06 g/mol |
| LogP | 1.1 |
| Topological Polar Surface Area | 83.4 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 5 |
| Exact Mass | 251.06161 |
| Heavy Atoms | 17 |
| Complexity | 407.0 |
Chemical Identifiers
| CAS Number | 22818-11-7 |
|---|---|
| SMILES | CS(=O)(=O)C(CCC#N)C(=O)C1=CC=CC=C1 |
| InChIKey | XTQKPYSYRQAZEQ-UHFFFAOYSA-N |
Product Overview
4-Methylsulfonyl-4-benzoyl-butyronitrile (CAS 22818-11-7), with molecular formula C12H13NO3S and molecular weight 251.06 g/mol. IUPAC: 4-methylsulfonyl-5-oxo-5-phenylpentanenitrile.
Chemical Property Profile of 4-Methylsulfonyl-4-benzoyl-butyronitrile
Property Insights of 4-Methylsulfonyl-4-benzoyl-butyronitrile
The XLogP value of 1.1 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 4-Methylsulfonyl-4-benzoyl-butyronitrile. The TPSA of 83.4 Ų falls within the moderate polarity range, balancing permeability and solubility for 4-Methylsulfonyl-4-benzoyl-butyronitrile. Following Lipinski's Rule of Five, 4-Methylsulfonyl-4-benzoyl-butyronitrile 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
Frequently Asked Questions
What is the CAS number of 4-Methylsulfonyl-4-benzoyl-butyronitrile?
The CAS number of 4-Methylsulfonyl-4-benzoyl-butyronitrile is 22818-11-7.
What is the molecular formula of 4-Methylsulfonyl-4-benzoyl-butyronitrile?
The molecular formula of 4-Methylsulfonyl-4-benzoyl-butyronitrile is C12H13NO3S.
What is the molecular weight of 4-Methylsulfonyl-4-benzoyl-butyronitrile?
The molecular weight of 4-Methylsulfonyl-4-benzoyl-butyronitrile is 251.06 g/mol.
Where can I buy 4-Methylsulfonyl-4-benzoyl-butyronitrile?
You can request a quote for 4-Methylsulfonyl-4-benzoyl-butyronitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-Methylsulfonyl-4-benzoyl-butyronitrile?
Yes, KEHONG BIO provides custom synthesis services for 4-Methylsulfonyl-4-benzoyl-butyronitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.