calcium 4-(8-chloranyl-11-oxidanylidene-6H-benzo[c][1]benzothiepin-3-yl)-4-oxidanylidene-butanoate

Systemtic Name: calcium 4-(8-chloranyl-11-oxidanylidene-6H-benzo[c][1]benzothiepin-3-yl)-4-oxidanylidene-butanoate Openeye Name: calcium 4-(8-chloro-11-oxo-6H-benzo[c][1]benzothiepin-3-yl)-4-oxo-butanoate CAS Name: calcium 4-(8-chloro-11-oxo-6H-benzo[c][1]benzothiepin-3-yl)-4-oxobutanoate IUPAC Name: calcium 4-(8-chloro-11-oxo-6H-benzo[c][1]benzothiepin-3-yl)-4-oxobutanoate Traditional Name: calcium 4-(8-chloro-11-keto-6H-benzo[c][1]benzothiepin-3-yl)-4-keto-butyrate Formula: C36H24CaCl2O8S2 MolecularWeight: 759.68496

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1C2=C(C=CC(=C2)Cl)C(=O)C3=C(S1)C=C(C=C3)C(=O)CCC(=O)[O-].C1C2=C(C=CC(=C2)Cl)C(=O)C3=C(S1)C=C(C=C3)C(=O)CCC(=O)[O-].[Ca+2]

Isomeric SMILES

C1C2=C(C=CC(=C2)Cl)C(=O)C3=C(S1)C=C(C=C3)C(=O)CCC(=O)[O-].C1C2=C(C=CC(=C2)Cl)C(=O)C3=C(S1)C=C(C=C3)C(=O)CCC(=O)[O-].[Ca+2]

InChI

InChI=1S/2C18H13ClO4S.Ca/c2*19-12-2-4-13-11(7-12)9-24-16-8-10(1-3-14(16)18(13)23)15(20)5-6-17(21)22;/h2*1-4,7-8H,5-6,9H2,(H,21,22);/q;;+2/p-2