calcium 2-[(3Z)-6-fluoranyl-2-methyl-3-[methylsulfonyl(phenyl)methylidene]inden-1-yl]ethanoate

Systemtic Name: calcium 2-[(3Z)-6-fluoranyl-2-methyl-3-[methylsulfonyl(phenyl)methylidene]inden-1-yl]ethanoate Openeye Name: calcium 2-[(3Z)-6-fluoro-2-methyl-3-[methylsulfonyl(phenyl)methylene]inden-1-yl]acetate CAS Name: calcium 2-[(3Z)-6-fluoro-2-methyl-3-[methylsulfonyl(phenyl)methylidene]-1-indenyl]acetate IUPAC Name: calcium 2-[(3Z)-6-fluoro-2-methyl-3-[methylsulfonyl(phenyl)methylidene]inden-1-yl]acetate Traditional Name: calcium 2-[(3Z)-6-fluoro-3-[mesyl(phenyl)methylene]-2-methyl-inden-1-yl]acetate Formula: C40H32CaF2O8S2 MolecularWeight: 782.882086

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C2=C(C1=C(C3=CC=CC=C3)S(=O)(=O)C)C=CC(=C2)F)CC(=O)[O-].CC1=C(C2=C(C1=C(C3=CC=CC=C3)S(=O)(=O)C)C=CC(=C2)F)CC(=O)[O-].[Ca+2]

Isomeric SMILES

CC\1=C(C2=C(/C1=C(\S(=O)(=O)C)/C3=CC=CC=C3)C=CC(=C2)F)CC(=O)[O-].CC\1=C(C2=C(/C1=C(\S(=O)(=O)C)/C3=CC=CC=C3)C=CC(=C2)F)CC(=O)[O-].[Ca+2]

InChI

InChI=1S/2C20H17FO4S.Ca/c2*1-12-16(11-18(22)23)17-10-14(21)8-9-15(17)19(12)20(26(2,24)25)13-6-4-3-5-7-13;/h2*3-10H,11H2,1-2H3,(H,22,23);/q;;+2/p-2/b2*20-19-;