4-(Trifluoromethylsulphonyl)benzonitrile
TL;DR: 4-(Trifluoromethylsulphonyl)benzonitrile (CAS 3245-88-3) is a chemical compound with molecular formula C8H4F3NO2S and molecular weight 234.99 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-(trifluoromethylsulfonyl)benzonitrile
Also Known As: 4-(trifluoromethylsulfonyl)benzonitrile, 4-((Trifluoromethyl)sulfonyl)benzonitrile, 4-(Trifluoromethanesulfonyl)benzonitrile, Perfluorotri-n-butylamine, 4-trifluoromethanesulfonylbenzonitrile
| Molecular Formula | C8H4F3NO2S |
|---|---|
| Molecular Weight | 234.99 g/mol |
| LogP | 1.85178 |
| Topological Polar Surface Area | 57.93 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 1 |
| Exact Mass | 234.99149 |
| Heavy Atoms | 15 |
| Complexity | 496.1737 |
Chemical Identifiers
| CAS Number | 3245-88-3 |
|---|---|
| SMILES | C1=CC(=CC=C1C#N)S(=O)(=O)C(F)(F)F |
Product Overview
4-(Trifluoromethylsulphonyl)benzonitrile (CAS 3245-88-3), with molecular formula C8H4F3NO2S and molecular weight 234.99 g/mol. IUPAC: 4-(trifluoromethylsulfonyl)benzonitrile.
Chemical Property Profile of 4-(Trifluoromethylsulphonyl)benzonitrile
Property Insights of 4-(Trifluoromethylsulphonyl)benzonitrile
The XLogP value of 1.85178 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 4-(Trifluoromethylsulphonyl)benzonitrile. With a topological polar surface area (TPSA) of 57.93 Ų, 4-(Trifluoromethylsulphonyl)benzonitrile exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 4-(Trifluoromethylsulphonyl)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 4-(Trifluoromethylsulphonyl)benzonitrile?
The CAS number of 4-(Trifluoromethylsulphonyl)benzonitrile is 3245-88-3.
What is the molecular formula of 4-(Trifluoromethylsulphonyl)benzonitrile?
The molecular formula of 4-(Trifluoromethylsulphonyl)benzonitrile is C8H4F3NO2S.
What is the molecular weight of 4-(Trifluoromethylsulphonyl)benzonitrile?
The molecular weight of 4-(Trifluoromethylsulphonyl)benzonitrile is 234.99 g/mol.
Where can I buy 4-(Trifluoromethylsulphonyl)benzonitrile?
You can request a quote for 4-(Trifluoromethylsulphonyl)benzonitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-(Trifluoromethylsulphonyl)benzonitrile?
Yes, KEHONG BIO provides custom synthesis services for 4-(Trifluoromethylsulphonyl)benzonitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.