tricalcium 2-sulfonatooxybenzoate diphenoxide

Systemtic Name: tricalcium 2-sulfonatooxybenzoate diphenoxide Openeye Name: tricalcium 2-sulfonatooxybenzoate diphenoxide CAS Name: tricalcium 2-sulfonatooxybenzoate diphenoxide IUPAC Name: tricalcium 2-sulfonatooxybenzoate diphenoxide Traditional Name: tricalcium 2-sulfatobenzoate diphenoxide Formula: C26H18Ca3O14S2 MolecularWeight: 738.77672

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)[O-].C1=CC=C(C=C1)[O-].C1=CC=C(C(=C1)C(=O)[O-])OS(=O)(=O)[O-].C1=CC=C(C(=C1)C(=O)[O-])OS(=O)(=O)[O-].[Ca+2].[Ca+2].[Ca+2]

Isomeric SMILES

C1=CC=C(C=C1)[O-].C1=CC=C(C=C1)[O-].C1=CC=C(C(=C1)C(=O)[O-])OS(=O)(=O)[O-].C1=CC=C(C(=C1)C(=O)[O-])OS(=O)(=O)[O-].[Ca+2].[Ca+2].[Ca+2]

InChI

InChI=1S/2C7H6O6S.2C6H6O.3Ca/c2*8-7(9)5-3-1-2-4-6(5)13-14(10,11)12;2*7-6-4-2-1-3-5-6;;;/h2*1-4H,(H,8,9)(H,10,11,12);2*1-5,7H;;;/q;;;;3*+2/p-6