4-[6-(4-carboxyphenyl)-4-(4-methoxy-3-sulfo-phenyl)pyrylium-2-yl]benzoic acid perchlorate

Systemtic Name: 4-[6-(4-carboxyphenyl)-4-(4-methoxy-3-sulfo-phenyl)pyrylium-2-yl]benzoic acid perchlorate Openeye Name: 4-[6-(4-carboxyphenyl)-4-(4-methoxy-3-sulfo-phenyl)pyrylium-2-yl]benzoic acid perchlorate CAS Name: 4-[6-(4-carboxyphenyl)-4-(4-methoxy-3-sulfophenyl)-2-pyryliumyl]benzoic acid perchlorate IUPAC Name: 4-[6-(4-carboxyphenyl)-4-(4-methoxy-3-sulfophenyl)pyrylium-2-yl]benzoic acid perchlorate Traditional Name: 4-[6-(4-carboxyphenyl)-4-(4-methoxy-3-sulfo-phenyl)pyrylium-2-yl]benzoic acid perchlorate Formula: C26H19ClO13S MolecularWeight: 606.93926

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)C2=CC(=[O+]C(=C2)C3=CC=C(C=C3)C(=O)O)C4=CC=C(C=C4)C(=O)O)S(=O)(=O)O.[O-]Cl(=O)(=O)=O

Isomeric SMILES

COC1=C(C=C(C=C1)C2=CC(=[O+]C(=C2)C3=CC=C(C=C3)C(=O)O)C4=CC=C(C=C4)C(=O)O)S(=O)(=O)O.[O-]Cl(=O)(=O)=O

InChI

InChI=1S/C26H18O9S.ClHO4/c1-34-21-11-10-19(14-24(21)36(31,32)33)20-12-22(15-2-6-17(7-3-15)25(27)28)35-23(13-20)16-4-8-18(9-5-16)26(29)30;2-1(3,4)5/h2-14H,1H3,(H2-,27,28,29,30,31,32,33);(H,2,3,4,5)