7-[(2-methoxy-5-nitro-phenyl)sulfonylamino]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylic acid

Systemtic Name: 7-[(2-methoxy-5-nitro-phenyl)sulfonylamino]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylic acid Openeye Name: 7-[(2-methoxy-5-nitro-phenyl)sulfonylamino]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylic acid CAS Name: 7-[(2-methoxy-5-nitrophenyl)sulfonylamino]-3,4-dihydro-2H-1,5-benzodioxepin-8-carboxylic acid IUPAC Name: 7-[(2-methoxy-5-nitrophenyl)sulfonylamino]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylic acid Traditional Name: 7-[(2-methoxy-5-nitro-phenyl)sulfonylamino]-3,4-dihydro-2H-1,5-benzodioxepin-8-carboxylic acid Formula: C17H16N2O9S MolecularWeight: 424.38194

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)[N+](=O)[O-])S(=O)(=O)NC2=CC3=C(C=C2C(=O)O)OCCCO3

Isomeric SMILES

COC1=C(C=C(C=C1)[N+](=O)[O-])S(=O)(=O)NC2=CC3=C(C=C2C(=O)O)OCCCO3

InChI

InChI=1S/C17H16N2O9S/c1-26-13-4-3-10(19(22)23)7-16(13)29(24,25)18-12-9-15-14(8-11(12)17(20)21)27-5-2-6-28-15/h3-4,7-9,18H,2,5-6H2,1H3,(H,20,21)