(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 4-(4-methylphenyl)sulfanyl-3-nitro-benzoate

Systemtic Name: (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 4-(4-methylphenyl)sulfanyl-3-nitro-benzoate Openeye Name: (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-nitro-4-(p-tolylsulfanyl)benzoate CAS Name: 4-[(4-methylphenyl)thio]-3-nitrobenzoic acid (6-nitro-4H-1,3-benzodioxin-8-yl)methyl ester IUPAC Name: (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 4-(4-methylphenyl)sulfanyl-3-nitrobenzoate Traditional Name: 3-nitro-4-(p-tolylthio)benzoic acid (6-nitro-4H-1,3-benzodioxin-8-yl)methyl ester Formula: C23H18N2O8S MolecularWeight: 482.46262

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)SC2=C(C=C(C=C2)C(=O)OCC3=C4C(=CC(=C3)[N+](=O)[O-])COCO4)[N+](=O)[O-]

Isomeric SMILES

CC1=CC=C(C=C1)SC2=C(C=C(C=C2)C(=O)OCC3=C4C(=CC(=C3)[N+](=O)[O-])COCO4)[N+](=O)[O-]

InChI

InChI=1S/C23H18N2O8S/c1-14-2-5-19(6-3-14)34-21-7-4-15(10-20(21)25(29)30)23(26)32-12-17-9-18(24(27)28)8-16-11-31-13-33-22(16)17/h2-10H,11-13H2,1H3