calcium 4-(4-methylphenyl)sulfonyl-2,5-bis(oxidanyl)benzenesulfonate

Systemtic Name: calcium 4-(4-methylphenyl)sulfonyl-2,5-bis(oxidanyl)benzenesulfonate Openeye Name: calcium 2,5-dihydroxy-4-(p-tolylsulfonyl)benzenesulfonate CAS Name: calcium 2,5-dihydroxy-4-(4-methylphenyl)sulfonylbenzenesulfonate IUPAC Name: calcium 2,5-dihydroxy-4-(4-methylphenyl)sulfonylbenzenesulfonate Traditional Name: calcium 2,5-dihydroxy-4-tosyl-besylate Formula: C26H22CaO14S4 MolecularWeight: 726.78248

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/2C13H12O7S2.Ca/c2*1-8-2-4-9(5-3-8)21(16,17)12-6-11(15)13(7-10(12)14)22(18,19)20;/h2*2-7,14-15H,1H3,(H,18,19,20);/q;;+2/p-2