alpha,alpha,alpha-Trifluoro-3-nitro-4-(phenylthio)toluene
TL;DR: alpha,alpha,alpha-Trifluoro-3-nitro-4-(phenylthio)toluene (CAS 346-44-1) is a chemical compound with molecular formula C13H8F3NO2S and molecular weight 299.02 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-nitro-1-phenylsulfanyl-4-(trifluoromethyl)benzene
Also Known As: 2-Nitro-4-(trifluoromethyl)phenyl phenyl sulfide, 2-nitro-1-(phenylsulfanyl)-4-(trifluoromethyl)benzene, alpha,alpha,alpha-Trifluoro-3-nitro-4-(phenylthio)toluene, 2-nitro-1-phenylsulfanyl-4-(trifluoromethyl)benzene, (2-nitro-4-(trifluoromethyl)phenyl)(phenyl)sulfane
| Molecular Formula | C13H8F3NO2S |
|---|---|
| Molecular Weight | 299.02 g/mol |
| LogP | 4.2 |
| Topological Polar Surface Area | 71.1 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 2 |
| Exact Mass | 299.0228 |
| Heavy Atoms | 20 |
| Complexity | 339.0 |
Chemical Identifiers
| CAS Number | 346-44-1 |
|---|---|
| SMILES | C1=CC=C(C=C1)SC2=C(C=C(C=C2)C(F)(F)F)[N+](=O)[O-] |
| InChIKey | UBCNQWMQLBEUOC-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 1 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
alpha,alpha,alpha-Trifluoro-3-nitro-4-(phenylthio)toluene (CAS 346-44-1), with molecular formula C13H8F3NO2S and molecular weight 299.02 g/mol. IUPAC: 2-nitro-1-phenylsulfanyl-4-(trifluoromethyl)benzene.
Chemical Property Profile of alpha,alpha,alpha-Trifluoro-3-nitro-4-(phenylthio)toluene
Property Insights of alpha,alpha,alpha-Trifluoro-3-nitro-4-(phenylthio)toluene
The XLogP value of 4.2 indicates that alpha,alpha,alpha-Trifluoro-3-nitro-4-(phenylthio)toluene is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 71.1 Ų falls within the moderate polarity range, balancing permeability and solubility for alpha,alpha,alpha-Trifluoro-3-nitro-4-(phenylthio)toluene. Following Lipinski's Rule of Five, alpha,alpha,alpha-Trifluoro-3-nitro-4-(phenylthio)toluene has 0 hydrogen bond donor(s) and 6 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 alpha,alpha,alpha-Trifluoro-3-nitro-4-(phenylthio)toluene?
The CAS number of alpha,alpha,alpha-Trifluoro-3-nitro-4-(phenylthio)toluene is 346-44-1.
What is the molecular formula of alpha,alpha,alpha-Trifluoro-3-nitro-4-(phenylthio)toluene?
The molecular formula of alpha,alpha,alpha-Trifluoro-3-nitro-4-(phenylthio)toluene is C13H8F3NO2S.
What is the molecular weight of alpha,alpha,alpha-Trifluoro-3-nitro-4-(phenylthio)toluene?
The molecular weight of alpha,alpha,alpha-Trifluoro-3-nitro-4-(phenylthio)toluene is 299.02 g/mol.
Where can I buy alpha,alpha,alpha-Trifluoro-3-nitro-4-(phenylthio)toluene?
You can request a quote for alpha,alpha,alpha-Trifluoro-3-nitro-4-(phenylthio)toluene directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for alpha,alpha,alpha-Trifluoro-3-nitro-4-(phenylthio)toluene?
Yes, KEHONG BIO provides custom synthesis services for alpha,alpha,alpha-Trifluoro-3-nitro-4-(phenylthio)toluene and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.