Pentafluorophenylisothiocyanate
TL;DR: Pentafluorophenylisothiocyanate (CAS 77977-73-2) is a chemical compound with molecular formula C7F5NS and molecular weight 224.97 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1,2,3,4,5-pentafluoro-6-isothiocyanatobenzene
Also Known As: Pentafluorophenyl isothiocyanate, Pentafluorophenylisothiocyanate, Perfluorophenyl isothiocyanate, NAPHTHOLAS-BO, Benzene, pentafluoroisothiocyanato-
| Molecular Formula | C7F5NS |
|---|---|
| Molecular Weight | 224.97 g/mol |
| LogP | 3.8 |
| Topological Polar Surface Area | 44.5 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 1 |
| Exact Mass | 224.96716 |
| Heavy Atoms | 14 |
| Complexity | 240.0 |
Chemical Identifiers
| CAS Number | 77977-73-2 |
|---|---|
| SMILES | C(=NC1=C(C(=C(C(=C1F)F)F)F)F)=S |
| InChIKey | NGNKMRBGZPDABE-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 4 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Pentafluorophenylisothiocyanate (CAS 77977-73-2), with molecular formula C7F5NS and molecular weight 224.97 g/mol. IUPAC: 1,2,3,4,5-pentafluoro-6-isothiocyanatobenzene.
Chemical Property Profile of Pentafluorophenylisothiocyanate
Property Insights of Pentafluorophenylisothiocyanate
The XLogP value of 3.8 indicates that Pentafluorophenylisothiocyanate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 44.5 Ų, Pentafluorophenylisothiocyanate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Pentafluorophenylisothiocyanate 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 Pentafluorophenylisothiocyanate?
The CAS number of Pentafluorophenylisothiocyanate is 77977-73-2.
What is the molecular formula of Pentafluorophenylisothiocyanate?
The molecular formula of Pentafluorophenylisothiocyanate is C7F5NS.
What is the molecular weight of Pentafluorophenylisothiocyanate?
The molecular weight of Pentafluorophenylisothiocyanate is 224.97 g/mol.
Where can I buy Pentafluorophenylisothiocyanate?
You can request a quote for Pentafluorophenylisothiocyanate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Pentafluorophenylisothiocyanate?
Yes, KEHONG BIO provides custom synthesis services for Pentafluorophenylisothiocyanate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.