4-[4-(4-methoxy-3-sulfo-phenyl)-5,6-dihydrobenzo[h]chromen-1-ium-2-yl]benzoic acid

Systemtic Name: 4-[4-(4-methoxy-3-sulfo-phenyl)-5,6-dihydrobenzo[h]chromen-1-ium-2-yl]benzoic acid Openeye Name: 4-[4-(4-methoxy-3-sulfo-phenyl)-5,6-dihydrobenzo[h]chromen-1-ium-2-yl]benzoic acid CAS Name: 4-[4-(4-methoxy-3-sulfophenyl)-5,6-dihydrobenzo[h][1]benzopyran-1-ium-2-yl]benzoic acid IUPAC Name: 4-[4-(4-methoxy-3-sulfophenyl)-5,6-dihydrobenzo[h]chromen-1-ium-2-yl]benzoic acid Traditional Name: 4-[4-(4-methoxy-3-sulfo-phenyl)-5,6-dihydrobenzo[h]chromen-1-ium-2-yl]benzoic acid Formula: C27H21O7S+ MolecularWeight: 489.51644

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)C2=CC(=[O+]C3=C2CCC4=CC=CC=C43)C5=CC=C(C=C5)C(=O)O)S(=O)(=O)O

Isomeric SMILES

COC1=C(C=C(C=C1)C2=CC(=[O+]C3=C2CCC4=CC=CC=C43)C5=CC=C(C=C5)C(=O)O)S(=O)(=O)O

InChI

InChI=1S/C27H20O7S/c1-33-23-13-11-19(14-25(23)35(30,31)32)22-15-24(17-6-8-18(9-7-17)27(28)29)34-26-20-5-3-2-4-16(20)10-12-21(22)26/h2-9,11,13-15H,10,12H2,1H3,(H-,28,29,30,31,32)/p+1