4-[1,3-bis(oxidanylidene)isoindol-2-yl]butyl 4-methylsulfanyl-3-nitro-benzoate

Systemtic Name: 4-[1,3-bis(oxidanylidene)isoindol-2-yl]butyl 4-methylsulfanyl-3-nitro-benzoate Openeye Name: 4-(1,3-dioxoisoindolin-2-yl)butyl 4-methylsulfanyl-3-nitro-benzoate CAS Name: 4-(methylthio)-3-nitrobenzoic acid 4-(1,3-dioxo-2-isoindolyl)butyl ester IUPAC Name: 4-(1,3-dioxoisoindol-2-yl)butyl 4-methylsulfanyl-3-nitrobenzoate Traditional Name: 4-(methylthio)-3-nitro-benzoic acid 4-phthalimidobutyl ester Formula: C20H18N2O6S MolecularWeight: 414.43172

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Descriptors Computed from Structure

Canonical SMILES:

CSC1=C(C=C(C=C1)C(=O)OCCCCN2C(=O)C3=CC=CC=C3C2=O)[N+](=O)[O-]

Isomeric SMILES

CSC1=C(C=C(C=C1)C(=O)OCCCCN2C(=O)C3=CC=CC=C3C2=O)[N+](=O)[O-]

InChI

InChI=1S/C20H18N2O6S/c1-29-17-9-8-13(12-16(17)22(26)27)20(25)28-11-5-4-10-21-18(23)14-6-2-3-7-15(14)19(21)24/h2-3,6-9,12H,4-5,10-11H2,1H3