8-[(4,5-dimethoxy-2-nitro-phenyl)methoxycarbonyl]pyrene-1,3,6-trisulfonic acid

Systemtic Name: 8-[(4,5-dimethoxy-2-nitro-phenyl)methoxycarbonyl]pyrene-1,3,6-trisulfonic acid Openeye Name: 8-[(4,5-dimethoxy-2-nitro-phenyl)methoxycarbonyl]pyrene-1,3,6-trisulfonic acid CAS Name: 8-[(4,5-dimethoxy-2-nitrophenyl)methoxy-oxomethyl]pyrene-1,3,6-trisulfonic acid IUPAC Name: 8-[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonyl]pyrene-1,3,6-trisulfonic acid Traditional Name: 8-(4,5-dimethoxy-2-nitro-benzyl)oxycarbonylpyrene-1,3,6-trisulfonic acid Formula: C26H19NO15S3 MolecularWeight: 681.62176

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C(=C1)COC(=O)C2=CC(=C3C=CC4=C(C=C(C5=C4C3=C2C=C5)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)[N+](=O)[O-])OC

Isomeric SMILES

COC1=C(C=C(C(=C1)COC(=O)C2=CC(=C3C=CC4=C(C=C(C5=C4C3=C2C=C5)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)[N+](=O)[O-])OC

InChI

InChI=1S/C26H19NO15S3/c1-40-19-7-12(18(27(29)30)9-20(19)41-2)11-42-26(28)17-8-21(43(31,32)33)14-5-6-16-23(45(37,38)39)10-22(44(34,35)36)15-4-3-13(17)24(14)25(15)16/h3-10H,11H2,1-2H3,(H,31,32,33)(H,34,35,36)(H,37,38,39)