2-[3,6-bis(oxidanyl)-9H-xanthen-9-yl]-5-[(3-sulfamoylphenyl)carbamoylamino]benzoic acid

Systemtic Name: 2-[3,6-bis(oxidanyl)-9H-xanthen-9-yl]-5-[(3-sulfamoylphenyl)carbamoylamino]benzoic acid Openeye Name: 2-(3,6-dihydroxy-9H-xanthen-9-yl)-5-[(3-sulfamoylphenyl)carbamoylamino]benzoic acid CAS Name: 2-(3,6-dihydroxy-9H-xanthen-9-yl)-5-[[oxo-(3-sulfamoylanilino)methyl]amino]benzoic acid IUPAC Name: 2-(3,6-dihydroxy-9H-xanthen-9-yl)-5-[(3-sulfamoylphenyl)carbamoylamino]benzoic acid Traditional Name: 2-(3,6-dihydroxy-9H-xanthen-9-yl)-5-[(3-sulfamoylphenyl)carbamoylamino]benzoic acid Formula: C27H21N3O8S MolecularWeight: 547.53594

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC(=C1)S(=O)(=O)N)NC(=O)NC2=CC(=C(C=C2)C3C4=C(C=C(C=C4)O)OC5=C3C=CC(=C5)O)C(=O)O

Isomeric SMILES

C1=CC(=CC(=C1)S(=O)(=O)N)NC(=O)NC2=CC(=C(C=C2)C3C4=C(C=C(C=C4)O)OC5=C3C=CC(=C5)O)C(=O)O

InChI

InChI=1S/C27H21N3O8S/c28-39(36,37)18-3-1-2-14(10-18)29-27(35)30-15-4-7-19(22(11-15)26(33)34)25-20-8-5-16(31)12-23(20)38-24-13-17(32)6-9-21(24)25/h1-13,25,31-32H,(H,33,34)(H2,28,36,37)(H2,29,30,35)