4-[3-methoxy-2-methoxycarbonyl-3-oxidanylidene-2-[[4-(sulfoamino)phenyl]methyl]propyl]benzoic acid

Systemtic Name: 4-[3-methoxy-2-methoxycarbonyl-3-oxidanylidene-2-[[4-(sulfoamino)phenyl]methyl]propyl]benzoic acid Openeye Name: 4-[3-methoxy-2-methoxycarbonyl-3-oxo-2-[[4-(sulfoamino)phenyl]methyl]propyl]benzoic acid CAS Name: 4-[3-methoxy-2-methoxycarbonyl-3-oxo-2-[[4-(sulfoamino)phenyl]methyl]propyl]benzoic acid IUPAC Name: 4-[3-methoxy-2-methoxycarbonyl-3-oxo-2-[[4-(sulfoamino)phenyl]methyl]propyl]benzoic acid Traditional Name: 4-[2-carbomethoxy-3-keto-3-methoxy-2-[4-(sulfoamino)benzyl]propyl]benzoic acid Formula: C20H21NO9S MolecularWeight: 451.44704

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C(CC1=CC=C(C=C1)C(=O)O)(CC2=CC=C(C=C2)NS(=O)(=O)O)C(=O)OC

Isomeric SMILES

COC(=O)C(CC1=CC=C(C=C1)C(=O)O)(CC2=CC=C(C=C2)NS(=O)(=O)O)C(=O)OC

InChI

InChI=1S/C20H21NO9S/c1-29-18(24)20(19(25)30-2,11-13-3-7-15(8-4-13)17(22)23)12-14-5-9-16(10-6-14)21-31(26,27)28/h3-10,21H,11-12H2,1-2H3,(H,22,23)(H,26,27,28)