calcium 2-[5-[2-chloranyl-4-(trifluoromethyl)phenoxy]-2-methylsulfanyl-phenoxy]propanoate

Systemtic Name: calcium 2-[5-[2-chloranyl-4-(trifluoromethyl)phenoxy]-2-methylsulfanyl-phenoxy]propanoate Openeye Name: calcium 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methylsulfanyl-phenoxy]propanoate CAS Name: calcium 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-(methylthio)phenoxy]propanoate IUPAC Name: calcium 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methylsulfanylphenoxy]propanoate Traditional Name: calcium 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-(methylthio)phenoxy]propionate Formula: C34H26CaCl2F6O8S2 MolecularWeight: 851.669859

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)[O-])OC1=C(C=CC(=C1)OC2=C(C=C(C=C2)C(F)(F)F)Cl)SC.CC(C(=O)[O-])OC1=C(C=CC(=C1)OC2=C(C=C(C=C2)C(F)(F)F)Cl)SC.[Ca+2]

Isomeric SMILES

CC(C(=O)[O-])OC1=C(C=CC(=C1)OC2=C(C=C(C=C2)C(F)(F)F)Cl)SC.CC(C(=O)[O-])OC1=C(C=CC(=C1)OC2=C(C=C(C=C2)C(F)(F)F)Cl)SC.[Ca+2]

InChI

InChI=1S/2C17H14ClF3O4S.Ca/c2*1-9(16(22)23)24-14-8-11(4-6-15(14)26-2)25-13-5-3-10(7-12(13)18)17(19,20)21;/h2*3-9H,1-2H3,(H,22,23);/q;;+2/p-2