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

Systemtic Name: 5-acetamido-2-[(E)-2-(4-isocyanato-2-sulfo-phenyl)ethenyl]benzenesulfonic acid Openeye Name: 5-acetamido-2-[(E)-2-(4-isocyanato-2-sulfo-phenyl)vinyl]benzenesulfonic acid CAS Name: 5-acetamido-2-[(E)-2-(4-isocyanato-2-sulfophenyl)ethenyl]benzenesulfonic acid IUPAC Name: 5-acetamido-2-[(E)-2-(4-isocyanato-2-sulfophenyl)ethenyl]benzenesulfonic acid Traditional Name: 5-acetamido-2-[(E)-2-(4-isocyanato-2-sulfo-phenyl)vinyl]besylic acid Formula: C17H14N2O8S2 MolecularWeight: 438.43166

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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=O)S(=O)(=O)O)S(=O)(=O)O

Isomeric SMILES

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

InChI

InChI=1S/C17H14N2O8S2/c1-11(21)19-15-7-5-13(17(9-15)29(25,26)27)3-2-12-4-6-14(18-10-20)8-16(12)28(22,23)24/h2-9H,1H3,(H,19,21)(H,22,23,24)(H,25,26,27)/b3-2+