![3-[(Benzenesulfonyl)methyl]benzonitrile structure](/static/products/5122/51229-58-4.webp)
3-[(Benzenesulfonyl)methyl]benzonitrile
TL;DR: 3-[(Benzenesulfonyl)methyl]benzonitrile (CAS 51229-58-4) is a chemical compound with molecular formula C14H11NO2S and molecular weight 257.05 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-(benzenesulfonylmethyl)benzonitrile
Also Known As: 3-(benzenesulfonylmethyl)benzonitrile, 3-[(Benzenesulfonyl)methyl]benzonitrile
| Molecular Formula | C14H11NO2S |
|---|---|
| Molecular Weight | 257.05 g/mol |
| LogP | 1.8 |
| Topological Polar Surface Area | 66.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 3 |
| Exact Mass | 257.05106 |
| Heavy Atoms | 18 |
| Complexity | 409.0 |
Chemical Identifiers
| CAS Number | 51229-58-4 |
|---|---|
| SMILES | C1=CC=C(C=C1)S(=O)(=O)CC2=CC(=CC=C2)C#N |
| InChIKey | VGFFMCSVTLVHHD-UHFFFAOYSA-N |
Product Overview
3-[(Benzenesulfonyl)methyl]benzonitrile (CAS 51229-58-4), with molecular formula C14H11NO2S and molecular weight 257.05 g/mol. IUPAC: 3-(benzenesulfonylmethyl)benzonitrile.
Chemical Property Profile of 3-[(Benzenesulfonyl)methyl]benzonitrile
Property Insights of 3-[(Benzenesulfonyl)methyl]benzonitrile
The XLogP value of 1.8 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-[(Benzenesulfonyl)methyl]benzonitrile. The TPSA of 66.3 Ų falls within the moderate polarity range, balancing permeability and solubility for 3-[(Benzenesulfonyl)methyl]benzonitrile. Following Lipinski's Rule of Five, 3-[(Benzenesulfonyl)methyl]benzonitrile 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 3-[(Benzenesulfonyl)methyl]benzonitrile?
The CAS number of 3-[(Benzenesulfonyl)methyl]benzonitrile is 51229-58-4.
What is the molecular formula of 3-[(Benzenesulfonyl)methyl]benzonitrile?
The molecular formula of 3-[(Benzenesulfonyl)methyl]benzonitrile is C14H11NO2S.
What is the molecular weight of 3-[(Benzenesulfonyl)methyl]benzonitrile?
The molecular weight of 3-[(Benzenesulfonyl)methyl]benzonitrile is 257.05 g/mol.
Where can I buy 3-[(Benzenesulfonyl)methyl]benzonitrile?
You can request a quote for 3-[(Benzenesulfonyl)methyl]benzonitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-[(Benzenesulfonyl)methyl]benzonitrile?
Yes, KEHONG BIO provides custom synthesis services for 3-[(Benzenesulfonyl)methyl]benzonitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.