3-[(4-methylphenyl)sulfonyl-(3-nitrophenyl)amino]propanoic acid

Systemtic Name: 3-[(4-methylphenyl)sulfonyl-(3-nitrophenyl)amino]propanoic acid Openeye Name: 3-[3-nitro-N-(p-tolylsulfonyl)anilino]propanoic acid CAS Name: 3-(N-(4-methylphenyl)sulfonyl-3-nitroanilino)propanoic acid IUPAC Name: 3-(N-(4-methylphenyl)sulfonyl-3-nitroanilino)propanoic acid Traditional Name: 3-(3-nitro-N-tosyl-anilino)propionic acid Formula: C16H16N2O6S MolecularWeight: 364.37304

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)N(CCC(=O)O)C2=CC(=CC=C2)[N+](=O)[O-]

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)N(CCC(=O)O)C2=CC(=CC=C2)[N+](=O)[O-]

InChI

InChI=1S/C16H16N2O6S/c1-12-5-7-15(8-6-12)25(23,24)17(10-9-16(19)20)13-3-2-4-14(11-13)18(21)22/h2-8,11H,9-10H2,1H3,(H,19,20)