3-Cyanophenyl trifluoromethanesulfonate
TL;DR: 3-Cyanophenyl trifluoromethanesulfonate (CAS 66152-74-7) is a chemical compound with molecular formula C8H4F3NO3S and molecular weight 250.99 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(3-cyanophenyl) trifluoromethanesulfonate
Also Known As: m-cyanophenyl triflate, 3-Cyanophenyl trifluoromethanesulfonate, (3-cyanophenyl) trifluoromethanesulfonate, 3-(Trifluoromethylsulfonyloxy)benzonitrile, Methanesulfonic acid, trifluoro-, 3-cyanophenyl ester
| Molecular Formula | C8H4F3NO3S |
|---|---|
| Molecular Weight | 250.99 g/mol |
| LogP | 2.4 |
| Topological Polar Surface Area | 75.5 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 2 |
| Exact Mass | 250.9864 |
| Heavy Atoms | 16 |
| Complexity | 389.0 |
Chemical Identifiers
| CAS Number | 66152-74-7 |
|---|---|
| SMILES | C1=CC(=CC(=C1)OS(=O)(=O)C(F)(F)F)C#N |
| InChIKey | VDWKMBNKPLCHFI-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 5 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
3-Cyanophenyl trifluoromethanesulfonate (CAS 66152-74-7), with molecular formula C8H4F3NO3S and molecular weight 250.99 g/mol. IUPAC: (3-cyanophenyl) trifluoromethanesulfonate.
Chemical Property Profile of 3-Cyanophenyl trifluoromethanesulfonate
Property Insights of 3-Cyanophenyl trifluoromethanesulfonate
The XLogP value of 2.4 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-Cyanophenyl trifluoromethanesulfonate. The TPSA of 75.5 Ų falls within the moderate polarity range, balancing permeability and solubility for 3-Cyanophenyl trifluoromethanesulfonate. Following Lipinski's Rule of Five, 3-Cyanophenyl trifluoromethanesulfonate has 0 hydrogen bond donor(s) and 7 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-Cyanophenyl trifluoromethanesulfonate?
The CAS number of 3-Cyanophenyl trifluoromethanesulfonate is 66152-74-7.
What is the molecular formula of 3-Cyanophenyl trifluoromethanesulfonate?
The molecular formula of 3-Cyanophenyl trifluoromethanesulfonate is C8H4F3NO3S.
What is the molecular weight of 3-Cyanophenyl trifluoromethanesulfonate?
The molecular weight of 3-Cyanophenyl trifluoromethanesulfonate is 250.99 g/mol.
Where can I buy 3-Cyanophenyl trifluoromethanesulfonate?
You can request a quote for 3-Cyanophenyl trifluoromethanesulfonate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-Cyanophenyl trifluoromethanesulfonate?
Yes, KEHONG BIO provides custom synthesis services for 3-Cyanophenyl trifluoromethanesulfonate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.