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

Systemtic Name: 2-[[4-(3-methylbutylsulfanyl)-3-nitro-phenyl]carbonylamino]terephthalic acid Openeye Name: 2-[(4-isopentylsulfanyl-3-nitro-benzoyl)amino]terephthalic acid CAS Name: 2-[[[4-(3-methylbutylthio)-3-nitrophenyl]-oxomethyl]amino]terephthalic acid IUPAC Name: 2-[[4-(3-methylbutylsulfanyl)-3-nitrobenzoyl]amino]terephthalic acid Traditional Name: 2-[[4-(isoamylthio)-3-nitro-benzoyl]amino]terephthalic acid Formula: C20H20N2O7S MolecularWeight: 432.447

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CCSC1=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)CCSC1=C(C=C(C=C1)C(=O)NC2=C(C=CC(=C2)C(=O)O)C(=O)O)[N+](=O)[O-]

InChI

InChI=1S/C20H20N2O7S/c1-11(2)7-8-30-17-6-4-12(10-16(17)22(28)29)18(23)21-15-9-13(19(24)25)3-5-14(15)20(26)27/h3-6,9-11H,7-8H2,1-2H3,(H,21,23)(H,24,25)(H,26,27)