(4-methoxycarbonylphenyl) 4-(3-methylbutylsulfanyl)-3-nitro-benzoate

Systemtic Name: (4-methoxycarbonylphenyl) 4-(3-methylbutylsulfanyl)-3-nitro-benzoate Openeye Name: (4-methoxycarbonylphenyl) 4-isopentylsulfanyl-3-nitro-benzoate CAS Name: 4-(3-methylbutylthio)-3-nitrobenzoic acid (4-methoxycarbonylphenyl) ester IUPAC Name: (4-methoxycarbonylphenyl) 4-(3-methylbutylsulfanyl)-3-nitrobenzoate Traditional Name: 4-(isoamylthio)-3-nitro-benzoic acid (4-carbomethoxyphenyl) ester Formula: C20H21NO6S MolecularWeight: 403.44884

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C)CCSC1=C(C=C(C=C1)C(=O)OC2=CC=C(C=C2)C(=O)OC)[N+](=O)[O-]

Isomeric SMILES

CC(C)CCSC1=C(C=C(C=C1)C(=O)OC2=CC=C(C=C2)C(=O)OC)[N+](=O)[O-]

InChI

InChI=1S/C20H21NO6S/c1-13(2)10-11-28-18-9-6-15(12-17(18)21(24)25)20(23)27-16-7-4-14(5-8-16)19(22)26-3/h4-9,12-13H,10-11H2,1-3H3