disodium 1-[[4-(3-oxidanylidene-1-phenyl-butyl)sulfonylphenyl]amino]-3-phenyl-propane-1,3-disulfonate

Systemtic Name: disodium 1-[[4-(3-oxidanylidene-1-phenyl-butyl)sulfonylphenyl]amino]-3-phenyl-propane-1,3-disulfonate Openeye Name: disodium 1-[4-(3-oxo-1-phenyl-butyl)sulfonylanilino]-3-phenyl-propane-1,3-disulfonate CAS Name: disodium 1-[4-(3-oxo-1-phenylbutyl)sulfonylanilino]-3-phenylpropane-1,3-disulfonate IUPAC Name: disodium 1-[4-(3-oxo-1-phenylbutyl)sulfonylanilino]-3-phenylpropane-1,3-disulfonate Traditional Name: disodium 1-[4-(3-keto-1-phenyl-butyl)sulfonylanilino]-3-phenyl-propane-1,3-disulfonate Formula: C25H25NNa2O9S3 MolecularWeight: 625.64184

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)CC(C1=CC=CC=C1)S(=O)(=O)C2=CC=C(C=C2)NC(CC(C3=CC=CC=C3)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]

Isomeric SMILES

CC(=O)CC(C1=CC=CC=C1)S(=O)(=O)C2=CC=C(C=C2)NC(CC(C3=CC=CC=C3)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]

InChI

InChI=1S/C25H27NO9S3.2Na/c1-18(27)16-23(19-8-4-2-5-9-19)36(28,29)22-14-12-21(13-15-22)26-25(38(33,34)35)17-24(37(30,31)32)20-10-6-3-7-11-20;;/h2-15,23-26H,16-17H2,1H3,(H,30,31,32)(H,33,34,35);;/q;2*+1/p-2