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

Systemtic Name: 1-[[4-(2-methyl-4-oxidanylidene-pentan-2-yl)sulfonylphenyl]amino]-3-phenyl-propane-1,3-disulfonic acid Openeye Name: 1-[4-(1,1-dimethyl-3-oxo-butyl)sulfonylanilino]-3-phenyl-propane-1,3-disulfonic acid CAS Name: 1-[4-(2-methyl-4-oxopentan-2-yl)sulfonylanilino]-3-phenylpropane-1,3-disulfonic acid IUPAC Name: 1-[4-(2-methyl-4-oxopentan-2-yl)sulfonylanilino]-3-phenylpropane-1,3-disulfonic acid Traditional Name: 1-[4-(3-keto-1,1-dimethyl-butyl)sulfonylanilino]-3-phenyl-propane-1,3-disulfonic acid Formula: C21H27NO9S3 MolecularWeight: 533.63538

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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

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

InChI

InChI=1S/C21H27NO9S3/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)