4-[4,5-bis(chloranyl)-3-oxidanyl-6-oxidanylidene-2,7-dipropoxy-xanthen-9-yl]-5-sulfo-benzene-1,3-dicarboxylic acid

Systemtic Name: 4-[4,5-bis(chloranyl)-3-oxidanyl-6-oxidanylidene-2,7-dipropoxy-xanthen-9-yl]-5-sulfo-benzene-1,3-dicarboxylic acid Openeye Name: 4-(4,5-dichloro-3-hydroxy-6-oxo-2,7-dipropoxy-xanthen-9-yl)-5-sulfo-benzene-1,3-dicarboxylic acid CAS Name: 4-(4,5-dichloro-3-hydroxy-6-oxo-2,7-dipropoxy-9-xanthenyl)-5-sulfobenzene-1,3-dicarboxylic acid IUPAC Name: 4-(4,5-dichloro-3-hydroxy-6-oxo-2,7-dipropoxyxanthen-9-yl)-5-sulfobenzene-1,3-dicarboxylic acid Traditional Name: 4-(4,5-dichloro-3-hydroxy-6-keto-2,7-dipropoxy-xanthen-9-yl)-5-sulfo-isophthalic acid Formula: C27H22Cl2O12S MolecularWeight: 641.42738

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Descriptors Computed from Structure

Canonical SMILES:

CCCOC1=CC2=C(C3=CC(=C(C(=C3OC2=C(C1=O)Cl)Cl)O)OCCC)C4=C(C=C(C=C4S(=O)(=O)O)C(=O)O)C(=O)O

Isomeric SMILES

CCCOC1=CC2=C(C3=CC(=C(C(=C3OC2=C(C1=O)Cl)Cl)O)OCCC)C4=C(C=C(C=C4S(=O)(=O)O)C(=O)O)C(=O)O

InChI

InChI=1S/C27H22Cl2O12S/c1-3-5-39-15-9-12-18(19-14(27(34)35)7-11(26(32)33)8-17(19)42(36,37)38)13-10-16(40-6-4-2)23(31)21(29)25(13)41-24(12)20(28)22(15)30/h7-10,30H,3-6H2,1-2H3,(H,32,33)(H,34,35)(H,36,37,38)