2-[4,5-bis(2-carboxyethyloxy)-2,7-bis(iodanyl)-3-oxidanyl-6-oxidanylidene-xanthen-9-yl]-5-sulfo-benzoic acid

Systemtic Name: 2-[4,5-bis(2-carboxyethyloxy)-2,7-bis(iodanyl)-3-oxidanyl-6-oxidanylidene-xanthen-9-yl]-5-sulfo-benzoic acid Openeye Name: 2-[4,5-bis(2-carboxyethyloxy)-3-hydroxy-2,7-diiodo-6-oxo-xanthen-9-yl]-5-sulfo-benzoic acid CAS Name: 2-[4,5-bis(2-carboxyethyloxy)-3-hydroxy-2,7-diiodo-6-oxo-9-xanthenyl]-5-sulfobenzoic acid IUPAC Name: 2-[4,5-bis(2-carboxyethyloxy)-3-hydroxy-2,7-diiodo-6-oxoxanthen-9-yl]-5-sulfobenzoic acid Traditional Name: 2-[4,5-bis(2-carboxyethyloxy)-3-hydroxy-2,7-diiodo-6-keto-xanthen-9-yl]-5-sulfo-benzoic acid Formula: C26H18I2O14S MolecularWeight: 840.28666

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=C(C=C1S(=O)(=O)O)C(=O)O)C2=C3C=C(C(=O)C(=C3OC4=C(C(=C(C=C24)I)O)OCCC(=O)O)OCCC(=O)O)I

Isomeric SMILES

C1=CC(=C(C=C1S(=O)(=O)O)C(=O)O)C2=C3C=C(C(=O)C(=C3OC4=C(C(=C(C=C24)I)O)OCCC(=O)O)OCCC(=O)O)I

InChI

InChI=1S/C26H18I2O14S/c27-15-8-13-19(11-2-1-10(43(37,38)39)7-12(11)26(35)36)14-9-16(28)21(34)25(41-6-4-18(31)32)23(14)42-22(13)24(20(15)33)40-5-3-17(29)30/h1-2,7-9,33H,3-6H2,(H,29,30)(H,31,32)(H,35,36)(H,37,38,39)