(7-azanyl-1,2-dimethoxy-10-oxidanyl-9-oxidanylidene-6,7-dihydro-5H-benzo[a]heptalen-3-yl) 4-methylbenzenesulfonate

Systemtic Name: (7-azanyl-1,2-dimethoxy-10-oxidanyl-9-oxidanylidene-6,7-dihydro-5H-benzo[a]heptalen-3-yl) 4-methylbenzenesulfonate Openeye Name: (7-amino-10-hydroxy-1,2-dimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-3-yl) 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid (7-amino-10-hydroxy-1,2-dimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-3-yl) ester IUPAC Name: (7-amino-10-hydroxy-1,2-dimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-3-yl) 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid (7-amino-10-hydroxy-9-keto-1,2-dimethoxy-6,7-dihydro-5H-benzo[a]heptalen-3-yl) ester Formula: C25H25NO7S MolecularWeight: 483.5335

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)OC2=C(C(=C3C(=C2)CCC(C4=CC(=O)C(=CC=C43)O)N)OC)OC

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)OC2=C(C(=C3C(=C2)CCC(C4=CC(=O)C(=CC=C43)O)N)OC)OC

InChI

InChI=1S/C25H25NO7S/c1-14-4-7-16(8-5-14)34(29,30)33-22-12-15-6-10-19(26)18-13-21(28)20(27)11-9-17(18)23(15)25(32-3)24(22)31-2/h4-5,7-9,11-13,19H,6,10,26H2,1-3H3,(H,27,28)