2-[[4-(2-methylpropylsulfanyl)-3-nitro-phenyl]carbonylamino]terephthalic acid

Systemtic Name: 2-[[4-(2-methylpropylsulfanyl)-3-nitro-phenyl]carbonylamino]terephthalic acid Openeye Name: 2-[(4-isobutylsulfanyl-3-nitro-benzoyl)amino]terephthalic acid CAS Name: 2-[[[4-(2-methylpropylthio)-3-nitrophenyl]-oxomethyl]amino]terephthalic acid IUPAC Name: 2-[[4-(2-methylpropylsulfanyl)-3-nitrobenzoyl]amino]terephthalic acid Traditional Name: 2-[[4-(isobutylthio)-3-nitro-benzoyl]amino]terephthalic acid Formula: C19H18N2O7S MolecularWeight: 418.42042

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CSC1=C(C=C(C=C1)C(=O)NC2=C(C=CC(=C2)C(=O)O)C(=O)O)[N+](=O)[O-]

Isomeric SMILES

CC(C)CSC1=C(C=C(C=C1)C(=O)NC2=C(C=CC(=C2)C(=O)O)C(=O)O)[N+](=O)[O-]

InChI

InChI=1S/C19H18N2O7S/c1-10(2)9-29-16-6-4-11(8-15(16)21(27)28)17(22)20-14-7-12(18(23)24)3-5-13(14)19(25)26/h3-8,10H,9H2,1-2H3,(H,20,22)(H,23,24)(H,25,26)