calcium 2,5-bis[[2-(4-chloranylphenoxy)-2-methyl-propanoyl]oxy]benzenesulfonate

Systemtic Name: calcium 2,5-bis[[2-(4-chloranylphenoxy)-2-methyl-propanoyl]oxy]benzenesulfonate Openeye Name: calcium 2,5-bis[[2-(4-chlorophenoxy)-2-methyl-propanoyl]oxy]benzenesulfonate CAS Name: calcium 2,5-bis[2-(4-chlorophenoxy)-2-methyl-1-oxopropoxy]benzenesulfonate IUPAC Name: calcium 2,5-bis[[2-(4-chlorophenoxy)-2-methylpropanoyl]oxy]benzenesulfonate Traditional Name: calcium 2,5-bis[[2-(4-chlorophenoxy)-2-methyl-propanoyl]oxy]besylate Formula: C52H46CaCl4O18S2 MolecularWeight: 1204.93084

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C(=O)OC1=CC(=C(C=C1)OC(=O)C(C)(C)OC2=CC=C(C=C2)Cl)S(=O)(=O)[O-])OC3=CC=C(C=C3)Cl.CC(C)(C(=O)OC1=CC(=C(C=C1)OC(=O)C(C)(C)OC2=CC=C(C=C2)Cl)S(=O)(=O)[O-])OC3=CC=C(C=C3)Cl.[Ca+2]

Isomeric SMILES

CC(C)(C(=O)OC1=CC(=C(C=C1)OC(=O)C(C)(C)OC2=CC=C(C=C2)Cl)S(=O)(=O)[O-])OC3=CC=C(C=C3)Cl.CC(C)(C(=O)OC1=CC(=C(C=C1)OC(=O)C(C)(C)OC2=CC=C(C=C2)Cl)S(=O)(=O)[O-])OC3=CC=C(C=C3)Cl.[Ca+2]

InChI

InChI=1S/2C26H24Cl2O9S.Ca/c2*1-25(2,36-18-9-5-16(27)6-10-18)23(29)34-20-13-14-21(22(15-20)38(31,32)33)35-24(30)26(3,4)37-19-11-7-17(28)8-12-19;/h2*5-15H,1-4H3,(H,31,32,33);/q;;+2/p-2