Isopropyl 2-((2-nitro-4-((trifluoromethyl)sulfonyl)phenyl)thio)acetate
TL;DR: Isopropyl 2-((2-nitro-4-((trifluoromethyl)sulfonyl)phenyl)thio)acetate (CAS 459201-85-5) is a chemical compound with molecular formula C12H12F3NO6S2 and molecular weight 387.01 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
propan-2-yl 2-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfanylacetate
Also Known As: AB00685758-01, isopropyl 2-((2-nitro-4-((trifluoromethyl)sulfonyl)phenyl)thio)acetate, F1209-0163, propan-2-yl 2-[(2-nitro-4-trifluoromethanesulfonylphenyl)sulfanyl]acetate, propan-2-yl 2-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfanylacetate
| Molecular Formula | C12H12F3NO6S2 |
|---|---|
| Molecular Weight | 387.01 g/mol |
| LogP | 2.932 |
| Topological Polar Surface Area | 103.58 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 6 |
| Exact Mass | 387.00583 |
| Heavy Atoms | 24 |
| Complexity | 745.6503 |
Chemical Identifiers
| CAS Number | 459201-85-5 |
|---|---|
| SMILES | CC(C)OC(=O)CSC1=C(C=C(C=C1)S(=O)(=O)C(F)(F)F)[N+](=O)[O-] |
Product Overview
Isopropyl 2-((2-nitro-4-((trifluoromethyl)sulfonyl)phenyl)thio)acetate (CAS 459201-85-5), with molecular formula C12H12F3NO6S2 and molecular weight 387.01 g/mol. IUPAC: propan-2-yl 2-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfanylacetate.
Chemical Property Profile of Isopropyl 2-((2-nitro-4-((trifluoromethyl)sulfonyl)phenyl)thio)acetate
Property Insights of Isopropyl 2-((2-nitro-4-((trifluoromethyl)sulfonyl)phenyl)thio)acetate
The XLogP value of 2.932 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Isopropyl 2-((2-nitro-4-((trifluoromethyl)sulfonyl)phenyl)thio)acetate. The TPSA of 103.58 Ų falls within the moderate polarity range, balancing permeability and solubility for Isopropyl 2-((2-nitro-4-((trifluoromethyl)sulfonyl)phenyl)thio)acetate. Following Lipinski's Rule of Five, Isopropyl 2-((2-nitro-4-((trifluoromethyl)sulfonyl)phenyl)thio)acetate 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 Isopropyl 2-((2-nitro-4-((trifluoromethyl)sulfonyl)phenyl)thio)acetate?
The CAS number of Isopropyl 2-((2-nitro-4-((trifluoromethyl)sulfonyl)phenyl)thio)acetate is 459201-85-5.
What is the molecular formula of Isopropyl 2-((2-nitro-4-((trifluoromethyl)sulfonyl)phenyl)thio)acetate?
The molecular formula of Isopropyl 2-((2-nitro-4-((trifluoromethyl)sulfonyl)phenyl)thio)acetate is C12H12F3NO6S2.
What is the molecular weight of Isopropyl 2-((2-nitro-4-((trifluoromethyl)sulfonyl)phenyl)thio)acetate?
The molecular weight of Isopropyl 2-((2-nitro-4-((trifluoromethyl)sulfonyl)phenyl)thio)acetate is 387.01 g/mol.
Where can I buy Isopropyl 2-((2-nitro-4-((trifluoromethyl)sulfonyl)phenyl)thio)acetate?
You can request a quote for Isopropyl 2-((2-nitro-4-((trifluoromethyl)sulfonyl)phenyl)thio)acetate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Isopropyl 2-((2-nitro-4-((trifluoromethyl)sulfonyl)phenyl)thio)acetate?
Yes, KEHONG BIO provides custom synthesis services for Isopropyl 2-((2-nitro-4-((trifluoromethyl)sulfonyl)phenyl)thio)acetate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.