4-[4-(4-sulfophenyl)-5-[tris(bromanyl)methylsulfonyl]-1,2,4-triazol-3-yl]benzoic acid

Systemtic Name: 4-[4-(4-sulfophenyl)-5-[tris(bromanyl)methylsulfonyl]-1,2,4-triazol-3-yl]benzoic acid Openeye Name: 4-[4-(4-sulfophenyl)-5-(tribromomethylsulfonyl)-1,2,4-triazol-3-yl]benzoic acid CAS Name: 4-[4-(4-sulfophenyl)-5-(tribromomethylsulfonyl)-1,2,4-triazol-3-yl]benzoic acid IUPAC Name: 4-[4-(4-sulfophenyl)-5-(tribromomethylsulfonyl)-1,2,4-triazol-3-yl]benzoic acid Traditional Name: 4-[4-(4-sulfophenyl)-5-(tribromomethylsulfonyl)-1,2,4-triazol-3-yl]benzoic acid Formula: C16H10Br3N3O7S2 MolecularWeight: 660.1085

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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

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

InChI

InChI=1S/C16H10Br3N3O7S2/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)