C14H11ClF4N2O3S
TL;DR: C14H11ClF4N2O3S (CAS 114168-72-8) is a chemical compound with molecular formula C14H11ClF4N2O3S and molecular weight 398.01 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-[4-chloro-2-fluoro-5-(methylsulfanylmethoxy)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
Also Known As: Ro 40-8130, Ro-40-8130, 2,4(1H,3H)-Pyrimidinedione, 3-(4-chloro-2-fluoro-5-((methylthio)methoxy)phenyl)-1-methyl-6-(trifluoromethyl)-, 1-[4-chloro-2-fluoro-5 -(methylthio)methoxy-phenyl]-3-methyl-4-trifluoromethyl-2,6-(1H,3H)-pyrimidinedione, 3-[4-chloro-2-fluoro-5-(methylsulfanylmethoxy)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
| Molecular Formula | C14H11ClF4N2O3S |
|---|---|
| Molecular Weight | 398.01 g/mol |
| LogP | 3.3 |
| Topological Polar Surface Area | 75.2 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 8 |
| Rotatable Bonds | 4 |
| Exact Mass | 398.0115 |
| Heavy Atoms | 25 |
| Complexity | 575.0 |
Chemical Identifiers
| CAS Number | 114168-72-8 |
|---|---|
| SMILES | CN1C(=CC(=O)N(C1=O)C2=CC(=C(C=C2F)Cl)OCSC)C(F)(F)F |
| InChIKey | TYHHEFGPKVJXQR-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
C14H11ClF4N2O3S (CAS 114168-72-8), with molecular formula C14H11ClF4N2O3S and molecular weight 398.01 g/mol. IUPAC: 3-[4-chloro-2-fluoro-5-(methylsulfanylmethoxy)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione.
Chemical Property Profile of C14H11ClF4N2O3S
Property Insights of C14H11ClF4N2O3S
The XLogP value of 3.3 indicates that C14H11ClF4N2O3S is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 75.2 Ų falls within the moderate polarity range, balancing permeability and solubility for C14H11ClF4N2O3S. Following Lipinski's Rule of Five, C14H11ClF4N2O3S has 0 hydrogen bond donor(s) and 8 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 C14H11ClF4N2O3S?
The CAS number of C14H11ClF4N2O3S is 114168-72-8.
What is the molecular formula of C14H11ClF4N2O3S?
The molecular formula of C14H11ClF4N2O3S is C14H11ClF4N2O3S.
What is the molecular weight of C14H11ClF4N2O3S?
The molecular weight of C14H11ClF4N2O3S is 398.01 g/mol.
Where can I buy C14H11ClF4N2O3S?
You can request a quote for C14H11ClF4N2O3S directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for C14H11ClF4N2O3S?
Yes, KEHONG BIO provides custom synthesis services for C14H11ClF4N2O3S and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.