disodium 1-[[4-(2-methyl-4-oxidanylidene-pentan-2-yl)sulfonylphenyl]amino]-3-phenyl-propane-1,3-disulfonate

Systemtic Name: disodium 1-[[4-(2-methyl-4-oxidanylidene-pentan-2-yl)sulfonylphenyl]amino]-3-phenyl-propane-1,3-disulfonate Openeye Name: disodium 1-[4-(1,1-dimethyl-3-oxo-butyl)sulfonylanilino]-3-phenyl-propane-1,3-disulfonate CAS Name: disodium 1-[4-(2-methyl-4-oxopentan-2-yl)sulfonylanilino]-3-phenylpropane-1,3-disulfonate IUPAC Name: disodium 1-[4-(2-methyl-4-oxopentan-2-yl)sulfonylanilino]-3-phenylpropane-1,3-disulfonate Traditional Name: disodium 1-[4-(3-keto-1,1-dimethyl-butyl)sulfonylanilino]-3-phenyl-propane-1,3-disulfonate Formula: C21H25NNa2O9S3 MolecularWeight: 577.59904

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)CC(C)(C)S(=O)(=O)C1=CC=C(C=C1)NC(CC(C2=CC=CC=C2)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]

Isomeric SMILES

CC(=O)CC(C)(C)S(=O)(=O)C1=CC=C(C=C1)NC(CC(C2=CC=CC=C2)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]

InChI

InChI=1S/C21H27NO9S3.2Na/c1-15(23)14-21(2,3)32(24,25)18-11-9-17(10-12-18)22-20(34(29,30)31)13-19(33(26,27)28)16-7-5-4-6-8-16;;/h4-12,19-20,22H,13-14H2,1-3H3,(H,26,27,28)(H,29,30,31);;/q;2*+1/p-2