2,4,5-tris(chloranyl)-3-isocyanato-6-(2-methyl-3-oxidanyl-6-oxidanylidene-xanthen-9-yl)benzoic acid

Systemtic Name: 2,4,5-tris(chloranyl)-3-isocyanato-6-(2-methyl-3-oxidanyl-6-oxidanylidene-xanthen-9-yl)benzoic acid Openeye Name: 2,4,5-trichloro-6-(3-hydroxy-2-methyl-6-oxo-xanthen-9-yl)-3-isocyanato-benzoic acid CAS Name: 2,4,5-trichloro-6-(3-hydroxy-2-methyl-6-oxo-9-xanthenyl)-3-isocyanatobenzoic acid IUPAC Name: 2,4,5-trichloro-6-(3-hydroxy-2-methyl-6-oxoxanthen-9-yl)-3-isocyanatobenzoic acid Traditional Name: 2,4,5-trichloro-6-(3-hydroxy-6-keto-2-methyl-xanthen-9-yl)-3-isocyanato-benzoic acid Formula: C22H10Cl3NO6 MolecularWeight: 490.6769

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C2C(=C1)C(=C3C=CC(=O)C=C3O2)C4=C(C(=C(C(=C4Cl)Cl)N=C=O)Cl)C(=O)O)O

Isomeric SMILES

CC1=C(C=C2C(=C1)C(=C3C=CC(=O)C=C3O2)C4=C(C(=C(C(=C4Cl)Cl)N=C=O)Cl)C(=O)O)O

InChI

InChI=1S/C22H10Cl3NO6/c1-8-4-11-14(6-12(8)29)32-13-5-9(28)2-3-10(13)15(11)16-17(22(30)31)19(24)21(26-7-27)20(25)18(16)23/h2-6,29H,1H3,(H,30,31)