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

Systemtic Name: 5-[(E)-2-(4-acetamido-2-sulfo-phenyl)ethenyl]-2-isothiocyanato-benzenesulfonic acid Openeye Name: 5-[(E)-2-(4-acetamido-2-sulfo-phenyl)vinyl]-2-isothiocyanato-benzenesulfonic acid CAS Name: 5-[(E)-2-(4-acetamido-2-sulfophenyl)ethenyl]-2-isothiocyanatobenzenesulfonic acid IUPAC Name: 5-[(E)-2-(4-acetamido-2-sulfophenyl)ethenyl]-2-isothiocyanatobenzenesulfonic acid Traditional Name: 5-[(E)-2-(4-acetamido-2-sulfo-phenyl)vinyl]-2-isothiocyanato-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=CC(=C(C=C2)N=C=S)S(=O)(=O)O)S(=O)(=O)O

Isomeric SMILES

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

InChI

InChI=1S/C17H14N2O7S3/c1-11(20)19-14-6-5-13(16(9-14)28(21,22)23)4-2-12-3-7-15(18-10-27)17(8-12)29(24,25)26/h2-9H,1H3,(H,19,20)(H,21,22,23)(H,24,25,26)/b4-2+