2-[(5-methylsulfanyl-2-nitro-phenyl)carbonylamino]terephthalic acid

Systemtic Name: 2-[(5-methylsulfanyl-2-nitro-phenyl)carbonylamino]terephthalic acid Openeye Name: 2-[(5-methylsulfanyl-2-nitro-benzoyl)amino]terephthalic acid CAS Name: 2-[[[5-(methylthio)-2-nitrophenyl]-oxomethyl]amino]terephthalic acid IUPAC Name: 2-[(5-methylsulfanyl-2-nitrobenzoyl)amino]terephthalic acid Traditional Name: 2-[[5-(methylthio)-2-nitro-benzoyl]amino]terephthalic acid Formula: C16H12N2O7S MolecularWeight: 376.34068

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C16H12N2O7S/c1-26-9-3-5-13(18(24)25)11(7-9)14(19)17-12-6-8(15(20)21)2-4-10(12)16(22)23/h2-7H,1H3,(H,17,19)(H,20,21)(H,22,23)