3-[[phenyl-[(3-sulfophenyl)methyl]amino]methyl]benzenesulfonic acid

Systemtic Name: 3-[[phenyl-[(3-sulfophenyl)methyl]amino]methyl]benzenesulfonic acid Openeye Name: 3-[[N-[(3-sulfophenyl)methyl]anilino]methyl]benzenesulfonic acid CAS Name: 3-[[N-[(3-sulfophenyl)methyl]anilino]methyl]benzenesulfonic acid IUPAC Name: 3-[[N-[(3-sulfophenyl)methyl]anilino]methyl]benzenesulfonic acid Traditional Name: 3-[(N-(3-sulfobenzyl)anilino)methyl]besylic acid Formula: C20H19NO6S2 MolecularWeight: 433.49796

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)N(CC2=CC(=CC=C2)S(=O)(=O)O)CC3=CC(=CC=C3)S(=O)(=O)O

Isomeric SMILES

C1=CC=C(C=C1)N(CC2=CC(=CC=C2)S(=O)(=O)O)CC3=CC(=CC=C3)S(=O)(=O)O

InChI

InChI=1S/C20H19NO6S2/c22-28(23,24)19-10-4-6-16(12-19)14-21(18-8-2-1-3-9-18)15-17-7-5-11-20(13-17)29(25,26)27/h1-13H,14-15H2,(H,22,23,24)(H,25,26,27)