sodium 4-[3-(4-carboxyphenyl)-5-[tris(bromanyl)methylsulfonyl]-1,2,4-triazol-4-yl]benzenesulfonate

Systemtic Name: sodium 4-[3-(4-carboxyphenyl)-5-[tris(bromanyl)methylsulfonyl]-1,2,4-triazol-4-yl]benzenesulfonate Openeye Name: sodium 4-[3-(4-carboxyphenyl)-5-(tribromomethylsulfonyl)-1,2,4-triazol-4-yl]benzenesulfonate CAS Name: sodium 4-[3-(4-carboxyphenyl)-5-(tribromomethylsulfonyl)-1,2,4-triazol-4-yl]benzenesulfonate IUPAC Name: sodium 4-[3-(4-carboxyphenyl)-5-(tribromomethylsulfonyl)-1,2,4-triazol-4-yl]benzenesulfonate Traditional Name: sodium 4-[3-(4-carboxyphenyl)-5-(tribromomethylsulfonyl)-1,2,4-triazol-4-yl]besylate Formula: C16H9Br3N3NaO7S2 MolecularWeight: 682.09033

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC=C1C2=NN=C(N2C3=CC=C(C=C3)S(=O)(=O)[O-])S(=O)(=O)C(Br)(Br)Br)C(=O)O.[Na+]

Isomeric SMILES

C1=CC(=CC=C1C2=NN=C(N2C3=CC=C(C=C3)S(=O)(=O)[O-])S(=O)(=O)C(Br)(Br)Br)C(=O)O.[Na+]

InChI

InChI=1S/C16H10Br3N3O7S2.Na/c17-16(18,19)30(25,26)15-21-20-13(9-1-3-10(4-2-9)14(23)24)22(15)11-5-7-12(8-6-11)31(27,28)29;/h1-8H,(H,23,24)(H,27,28,29);/q;+1/p-1