trisodium 2-[4-[(E)-2-(4-chloranyl-2-sulfonato-phenyl)ethenyl]-3-sulfonato-phenyl]benzo[e]benzotriazole-6-sulfonate

Systemtic Name: trisodium 2-[4-[(E)-2-(4-chloranyl-2-sulfonato-phenyl)ethenyl]-3-sulfonato-phenyl]benzo[e]benzotriazole-6-sulfonate Openeye Name: trisodium 2-[4-[(E)-2-(4-chloro-2-sulfonato-phenyl)vinyl]-3-sulfonato-phenyl]benzo[e]benzotriazole-6-sulfonate CAS Name: trisodium 2-[4-[(E)-2-(4-chloro-2-sulfonatophenyl)ethenyl]-3-sulfonatophenyl]-6-benzo[e]benzotriazolesulfonate IUPAC Name: trisodium 2-[4-[(E)-2-(4-chloro-2-sulfonatophenyl)ethenyl]-3-sulfonatophenyl]benzo[e]benzotriazole-6-sulfonate Traditional Name: trisodium 2-[4-[(E)-2-(4-chloro-2-sulfonato-phenyl)vinyl]-3-sulfonato-phenyl]benzo[e]benzotriazole-6-sulfonate Formula: C24H13ClN3Na3O9S3 MolecularWeight: 687.99203

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC2=C(C=CC3=NN(N=C23)C4=CC(=C(C=C4)C=CC5=C(C=C(C=C5)Cl)S(=O)(=O)[O-])S(=O)(=O)[O-])C(=C1)S(=O)(=O)[O-].[Na+].[Na+].[Na+]

Isomeric SMILES

C1=CC2=C(C=CC3=NN(N=C23)C4=CC(=C(C=C4)/C=C/C5=C(C=C(C=C5)Cl)S(=O)(=O)[O-])S(=O)(=O)[O-])C(=C1)S(=O)(=O)[O-].[Na+].[Na+].[Na+]

InChI

InChI=1S/C24H16ClN3O9S3.3Na/c25-16-8-6-14(22(12-16)39(32,33)34)4-5-15-7-9-17(13-23(15)40(35,36)37)28-26-20-11-10-18-19(24(20)27-28)2-1-3-21(18)38(29,30)31;;;/h1-13H,(H,29,30,31)(H,32,33,34)(H,35,36,37);;;/q;3*+1/p-3/b5-4+;;;