5-acetamido-2-[(E)-2-(5-isothiocyanato-2-sulfo-phenyl)ethenyl]benzenesulfonic acid

Systemtic Name: 5-acetamido-2-[(E)-2-(5-isothiocyanato-2-sulfo-phenyl)ethenyl]benzenesulfonic acid Openeye Name: 5-acetamido-2-[(E)-2-(5-isothiocyanato-2-sulfo-phenyl)vinyl]benzenesulfonic acid CAS Name: 5-acetamido-2-[(E)-2-(5-isothiocyanato-2-sulfophenyl)ethenyl]benzenesulfonic acid IUPAC Name: 5-acetamido-2-[(E)-2-(5-isothiocyanato-2-sulfophenyl)ethenyl]benzenesulfonic acid Traditional Name: 5-acetamido-2-[(E)-2-(5-isothiocyanato-2-sulfo-phenyl)vinyl]besylic acid Formula: C17H14N2O7S3 MolecularWeight: 454.49726

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)NC1=CC(=C(C=C1)C=CC2=C(C=CC(=C2)N=C=S)S(=O)(=O)O)S(=O)(=O)O

Isomeric SMILES

CC(=O)NC1=CC(=C(C=C1)/C=C/C2=C(C=CC(=C2)N=C=S)S(=O)(=O)O)S(=O)(=O)O

InChI

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