disodium 4-[ethanethioyl-(4-sulfonatophenyl)amino]benzenesulfonate

Systemtic Name: disodium 4-[ethanethioyl-(4-sulfonatophenyl)amino]benzenesulfonate Openeye Name: disodium 4-(N-ethanethioyl-4-sulfonato-anilino)benzenesulfonate CAS Name: disodium 4-[N-(1-sulfanylideneethyl)-4-sulfonatoanilino]benzenesulfonate IUPAC Name: disodium 4-(N-ethanethioyl-4-sulfonatoanilino)benzenesulfonate Traditional Name: disodium 4-(4-sulfonato-N-thioacetyl-anilino)besylate Formula: C14H11NNa2O6S3 MolecularWeight: 431.41478

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C14H13NO6S3.2Na/c1-10(22)15(11-2-6-13(7-3-11)23(16,17)18)12-4-8-14(9-5-12)24(19,20)21;;/h2-9H,1H3,(H,16,17,18)(H,19,20,21);;/q;2*+1/p-2