TL;DR: 3-(5-NITRO-2-(3-(TRIFLUOROMETHYL)PHENOXY)PHENYL)-2-((4-(TRIFLUOROMETHOXY)PHENYL)SULFONYL)PROP-2-ENENITRILE (CAS 1024736-34-2) is a chemical compound with molecular formula C23H12F6N2O6S and molecular weight 558.03204 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
3-[5-nitro-2-[3-(trifluoromethyl)phenoxy]phenyl]-2-[4-(trifluoromethoxy)phenyl]sulfonylprop-2-enenitrile
Also Known As: 3-(5-NITRO-2-(3-(TRIFLUOROMETHYL)PHENOXY)PHENYL)-2-((4-(TRIFLUOROMETHOXY)PHENYL)SULFONYL)PROP-2-ENENITRILE, 3-[5-nitro-2-[3-(trifluoromethyl)phenoxy]phenyl]-2-[4-(trifluoromethoxy)phenyl]sulfonyl-prop-2-enenitrile, 3-[5-nitro-2-[3-(trifluoromethyl)phenoxy]phenyl]-2-[4-(trifluoromethoxy)phenyl]sulfonylprop-2-enenitrile
| Molecular Formula | C23H12F6N2O6S |
| Molecular Weight | 558.03204 g/mol |
| XLogP | 6.5 |
| Topological Polar Surface Area (TPSA) | 131.0 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 13 |
| Rotatable Bonds | 6 |
| Exact Mass | 558.03204 Da |
| Heavy Atoms | 38 |
| Complexity | 1020.0 |
| SMILES | C1=CC(=CC(=C1)OC2=C(C=C(C=C2)[N+](=O)[O-])C=C(C#N)S(=O)(=O)C3=CC=C(C=C3)OC(F)(F)F)C(F)(F)F |
| InChIKey | GXCHKPFRDJBJID-UHFFFAOYSA-N |
The XLogP value of 6.5 indicates that 3-(5-NITRO-2-(3-(TRIFLUOROMETHYL)PHENOXY)PHENYL)-2-((4-(TRIFLUOROMETHOXY)PHENYL)SULFONYL)PROP-2-ENENITRILE is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 131.0 Ų falls within the moderate polarity range, balancing permeability and solubility for 3-(5-NITRO-2-(3-(TRIFLUOROMETHYL)PHENOXY)PHENYL)-2-((4-(TRIFLUOROMETHOXY)PHENYL)SULFONYL)PROP-2-ENENITRILE. Following Lipinski's Rule of Five, 3-(5-NITRO-2-(3-(TRIFLUOROMETHYL)PHENOXY)PHENYL)-2-((4-(TRIFLUOROMETHOXY)PHENYL)SULFONYL)PROP-2-ENENITRILE has 0 hydrogen bond donor(s) and 13 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
The CAS number of 3-(5-NITRO-2-(3-(TRIFLUOROMETHYL)PHENOXY)PHENYL)-2-((4-(TRIFLUOROMETHOXY)PHENYL)SULFONYL)PROP-2-ENENITRILE is 1024736-34-2.
The molecular formula of 3-(5-NITRO-2-(3-(TRIFLUOROMETHYL)PHENOXY)PHENYL)-2-((4-(TRIFLUOROMETHOXY)PHENYL)SULFONYL)PROP-2-ENENITRILE is C23H12F6N2O6S.
The molecular weight of 3-(5-NITRO-2-(3-(TRIFLUOROMETHYL)PHENOXY)PHENYL)-2-((4-(TRIFLUOROMETHOXY)PHENYL)SULFONYL)PROP-2-ENENITRILE is 558.03204 g/mol.
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