disodium 5-acetamido-2-[(E)-2-(4-isothiocyanato-2-sulfonato-phenyl)ethenyl]benzenesulfonate

Systemtic Name: disodium 5-acetamido-2-[(E)-2-(4-isothiocyanato-2-sulfonato-phenyl)ethenyl]benzenesulfonate Openeye Name: disodium 5-acetamido-2-[(E)-2-(4-isothiocyanato-2-sulfonato-phenyl)vinyl]benzenesulfonate CAS Name: disodium 5-acetamido-2-[(E)-2-(4-isothiocyanato-2-sulfonatophenyl)ethenyl]benzenesulfonate IUPAC Name: disodium 5-acetamido-2-[(E)-2-(4-isothiocyanato-2-sulfonatophenyl)ethenyl]benzenesulfonate Traditional Name: disodium 5-acetamido-2-[(E)-2-(4-isothiocyanato-2-sulfonato-phenyl)vinyl]besylate Formula: C17H12N2Na2O7S3 MolecularWeight: 498.46092

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)NC1=CC(=C(C=C1)C=CC2=C(C=C(C=C2)N=C=S)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]

Isomeric SMILES

CC(=O)NC1=CC(=C(C=C1)/C=C/C2=C(C=C(C=C2)N=C=S)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]

InChI

InChI=1S/C17H14N2O7S3.2Na/c1-11(20)19-15-7-5-13(17(9-15)29(24,25)26)3-2-12-4-6-14(18-10-27)8-16(12)28(21,22)23;;/h2-9H,1H3,(H,19,20)(H,21,22,23)(H,24,25,26);;/q;2*+1/p-2/b3-2+;;