disodium 2-[(E)-2-[2-(2,3-dihydro-1H-isoindol-4-yloxysulfonyl)phenyl]ethenyl]-5-methoxy-benzenesulfonate

Systemtic Name: disodium 2-[(E)-2-[2-(2,3-dihydro-1H-isoindol-4-yloxysulfonyl)phenyl]ethenyl]-5-methoxy-benzenesulfonate Openeye Name: disodium 2-[(E)-2-(2-isoindolin-4-yloxysulfonylphenyl)vinyl]-5-methoxy-benzenesulfonate CAS Name: disodium 2-[(E)-2-[2-(2,3-dihydro-1H-isoindol-4-yloxysulfonyl)phenyl]ethenyl]-5-methoxybenzenesulfonate IUPAC Name: disodium 2-[(E)-2-[2-(2,3-dihydro-1H-isoindol-4-yloxysulfonyl)phenyl]ethenyl]-5-methoxybenzenesulfonate Traditional Name: disodium 2-[(E)-2-(2-isoindolin-4-yloxysulfonylphenyl)vinyl]-5-methoxy-besylate Formula: C46H40N2Na2O14S4 MolecularWeight: 1019.05434

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC(=C(C=C1)C=CC2=CC=CC=C2S(=O)(=O)OC3=CC=CC4=C3CNC4)S(=O)(=O)[O-].COC1=CC(=C(C=C1)C=CC2=CC=CC=C2S(=O)(=O)OC3=CC=CC4=C3CNC4)S(=O)(=O)[O-].[Na+].[Na+]

Isomeric SMILES

COC1=CC(=C(C=C1)/C=C/C2=CC=CC=C2S(=O)(=O)OC3=CC=CC4=C3CNC4)S(=O)(=O)[O-].COC1=CC(=C(C=C1)/C=C/C2=CC=CC=C2S(=O)(=O)OC3=CC=CC4=C3CNC4)S(=O)(=O)[O-].[Na+].[Na+]

InChI

InChI=1S/2C23H21NO7S2.2Na/c2*1-30-19-12-11-17(23(13-19)32(25,26)27)10-9-16-5-2-3-8-22(16)33(28,29)31-21-7-4-6-18-14-24-15-20(18)21;;/h2*2-13,24H,14-15H2,1H3,(H,25,26,27);;/q;;2*+1/p-2/b2*10-9+;;