dicalcium 7-oxabicyclo[4.1.0]hepta-1,3,5-triene-5-carboxylate phenoxide sulfide

Systemtic Name: dicalcium 7-oxabicyclo[4.1.0]hepta-1,3,5-triene-5-carboxylate phenoxide sulfide Openeye Name: dicalcium 7-oxabicyclo[4.1.0]hepta-1,3,5-triene-5-carboxylate phenoxide sulfide CAS Name: dicalcium 7-oxabicyclo[4.1.0]hepta-1,3,5-triene-5-carboxylate phenoxide sulfide IUPAC Name: dicalcium 7-oxabicyclo[4.1.0]hepta-1,3,5-triene-5-carboxylate phenoxide sulfide Traditional Name: dicalcium 7-oxabicyclo[4.1.0]hepta-1,3,5-triene-5-carboxylate phenoxide sulfide Formula: C13H8Ca2O4S MolecularWeight: 340.42122

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)[O-].C1=CC(=C2C(=C1)O2)C(=O)[O-].[S-2].[Ca+2].[Ca+2]

Isomeric SMILES

C1=CC=C(C=C1)[O-].C1=CC(=C2C(=C1)O2)C(=O)[O-].[S-2].[Ca+2].[Ca+2]

InChI

InChI=1S/C7H4O3.C6H6O.2Ca.S/c8-7(9)4-2-1-3-5-6(4)10-5;7-6-4-2-1-3-5-6;;;/h1-3H,(H,8,9);1-5,7H;;;/q;;2*+2;-2/p-2