5-benzamido-2-[(E)-2-(4-isothiocyanato-2-sulfo-phenyl)ethenyl]benzenesulfonic acid

Systemtic Name: 5-benzamido-2-[(E)-2-(4-isothiocyanato-2-sulfo-phenyl)ethenyl]benzenesulfonic acid Openeye Name: 5-benzamido-2-[(E)-2-(4-isothiocyanato-2-sulfo-phenyl)vinyl]benzenesulfonic acid CAS Name: 5-benzamido-2-[(E)-2-(4-isothiocyanato-2-sulfophenyl)ethenyl]benzenesulfonic acid IUPAC Name: 5-benzamido-2-[(E)-2-(4-isothiocyanato-2-sulfophenyl)ethenyl]benzenesulfonic acid Traditional Name: 5-benzamido-2-[(E)-2-(4-isothiocyanato-2-sulfo-phenyl)vinyl]besylic acid Formula: C22H16N2O7S3 MolecularWeight: 516.56664

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)C(=O)NC2=CC(=C(C=C2)C=CC3=C(C=C(C=C3)N=C=S)S(=O)(=O)O)S(=O)(=O)O

Isomeric SMILES

C1=CC=C(C=C1)C(=O)NC2=CC(=C(C=C2)/C=C/C3=C(C=C(C=C3)N=C=S)S(=O)(=O)O)S(=O)(=O)O

InChI

InChI=1S/C22H16N2O7S3/c25-22(17-4-2-1-3-5-17)24-19-11-9-16(21(13-19)34(29,30)31)7-6-15-8-10-18(23-14-32)12-20(15)33(26,27)28/h1-13H,(H,24,25)(H,26,27,28)(H,29,30,31)/b7-6+