tripotassium 2-[oxidanyl-bis(4-sulfonatooxyphenyl)methyl]benzoate trihydrate

Systemtic Name: tripotassium 2-[oxidanyl-bis(4-sulfonatooxyphenyl)methyl]benzoate trihydrate Openeye Name: tripotassium 2-[hydroxy-bis(4-sulfonatooxyphenyl)methyl]benzoate trihydrate CAS Name: tripotassium 2-[hydroxy-bis(4-sulfonatooxyphenyl)methyl]benzoate trihydrate IUPAC Name: tripotassium 2-[hydroxy-bis(4-sulfonatooxyphenyl)methyl]benzoate trihydrate Traditional Name: tripotassium 2-[hydroxy-bis(4-sulfatophenyl)methyl]benzoate trihydrate Formula: C20H19K3O14S2 MolecularWeight: 664.78136

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C(=C1)C(=O)[O-])C(C2=CC=C(C=C2)OS(=O)(=O)[O-])(C3=CC=C(C=C3)OS(=O)(=O)[O-])O.O.O.O.[K+].[K+].[K+]

Isomeric SMILES

C1=CC=C(C(=C1)C(=O)[O-])C(C2=CC=C(C=C2)OS(=O)(=O)[O-])(C3=CC=C(C=C3)OS(=O)(=O)[O-])O.O.O.O.[K+].[K+].[K+]

InChI

InChI=1S/C20H16O11S2.3K.3H2O/c21-19(22)17-3-1-2-4-18(17)20(23,13-5-9-15(10-6-13)30-32(24,25)26)14-7-11-16(12-8-14)31-33(27,28)29;;;;;;/h1-12,23H,(H,21,22)(H,24,25,26)(H,27,28,29);;;;3*1H2/q;3*+1;;;/p-3