3,4-bis(oxidanyl)-5-[3,4,5-tris(oxidanyl)-2-[[(4-sulfophenyl)amino]methyl]phenyl]carbonyloxy-benzoic acid

Systemtic Name: 3,4-bis(oxidanyl)-5-[3,4,5-tris(oxidanyl)-2-[[(4-sulfophenyl)amino]methyl]phenyl]carbonyloxy-benzoic acid Openeye Name: 3,4-dihydroxy-5-[3,4,5-trihydroxy-2-[(4-sulfoanilino)methyl]benzoyl]oxy-benzoic acid CAS Name: 3,4-dihydroxy-5-[oxo-[3,4,5-trihydroxy-2-[(4-sulfoanilino)methyl]phenyl]methoxy]benzoic acid IUPAC Name: 3,4-dihydroxy-5-[3,4,5-trihydroxy-2-[(4-sulfoanilino)methyl]benzoyl]oxybenzoic acid Traditional Name: 3,4-dihydroxy-5-[3,4,5-trihydroxy-2-[(4-sulfoanilino)methyl]benzoyl]oxy-benzoic acid Formula: C21H17NO12S MolecularWeight: 507.42418

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC=C1NCC2=C(C(=C(C=C2C(=O)OC3=CC(=CC(=C3O)O)C(=O)O)O)O)O)S(=O)(=O)O

Isomeric SMILES

C1=CC(=CC=C1NCC2=C(C(=C(C=C2C(=O)OC3=CC(=CC(=C3O)O)C(=O)O)O)O)O)S(=O)(=O)O

InChI

InChI=1S/C21H17NO12S/c23-14-5-9(20(28)29)6-16(18(14)26)34-21(30)12-7-15(24)19(27)17(25)13(12)8-22-10-1-3-11(4-2-10)35(31,32)33/h1-7,22-27H,8H2,(H,28,29)(H,31,32,33)