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

Systemtic Name: calcium 5-[2-(4-chloranylphenoxy)-2-methyl-propanoyl]oxy-2-oxidanyl-benzenesulfonate Openeye Name: calcium 5-[2-(4-chlorophenoxy)-2-methyl-propanoyl]oxy-2-hydroxy-benzenesulfonate CAS Name: calcium 5-[2-(4-chlorophenoxy)-2-methyl-1-oxopropoxy]-2-hydroxybenzenesulfonate IUPAC Name: calcium 5-[2-(4-chlorophenoxy)-2-methylpropanoyl]oxy-2-hydroxybenzenesulfonate Traditional Name: calcium 5-[2-(4-chlorophenoxy)-2-methyl-propanoyl]oxy-2-hydroxy-besylate Formula: C32H28CaCl2O14S2 MolecularWeight: 811.67032

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/2C16H15ClO7S.Ca/c2*1-16(2,24-11-5-3-10(17)4-6-11)15(19)23-12-7-8-13(18)14(9-12)25(20,21)22;/h2*3-9,18H,1-2H3,(H,20,21,22);/q;;+2/p-2