4-(2-iodanylethanoylamino)-2-(3-oxidanyl-6-oxidanylidene-xanthen-9-yl)benzoic acid

Systemtic Name: 4-(2-iodanylethanoylamino)-2-(3-oxidanyl-6-oxidanylidene-xanthen-9-yl)benzoic acid Openeye Name: 2-(3-hydroxy-6-oxo-xanthen-9-yl)-4-[(2-iodoacetyl)amino]benzoic acid CAS Name: 2-(3-hydroxy-6-oxo-9-xanthenyl)-4-[(2-iodo-1-oxoethyl)amino]benzoic acid IUPAC Name: 2-(3-hydroxy-6-oxoxanthen-9-yl)-4-[(2-iodoacetyl)amino]benzoic acid Traditional Name: 2-(3-hydroxy-6-keto-xanthen-9-yl)-4-[(2-iodoacetyl)amino]benzoic acid Formula: C22H14INO6 MolecularWeight: 515.25413

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=C(C=C1NC(=O)CI)C2=C3C=CC(=O)C=C3OC4=C2C=CC(=C4)O)C(=O)O

Isomeric SMILES

C1=CC(=C(C=C1NC(=O)CI)C2=C3C=CC(=O)C=C3OC4=C2C=CC(=C4)O)C(=O)O

InChI

InChI=1S/C22H14INO6/c23-10-20(27)24-11-1-4-14(22(28)29)17(7-11)21-15-5-2-12(25)8-18(15)30-19-9-13(26)3-6-16(19)21/h1-9,25H,10H2,(H,24,27)(H,28,29)