methyl 4-hexadecylsulfanyl-3-nitro-benzoate

Systemtic Name: methyl 4-hexadecylsulfanyl-3-nitro-benzoate Openeye Name: methyl 4-hexadecylsulfanyl-3-nitro-benzoate CAS Name: 4-(hexadecylthio)-3-nitrobenzoic acid methyl ester IUPAC Name: methyl 4-hexadecylsulfanyl-3-nitrobenzoate Traditional Name: 4-(cetylthio)-3-nitro-benzoic acid methyl ester Formula: C24H39NO4S MolecularWeight: 437.63576

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCSC1=C(C=C(C=C1)C(=O)OC)[N+](=O)[O-]

Isomeric SMILES

CCCCCCCCCCCCCCCCSC1=C(C=C(C=C1)C(=O)OC)[N+](=O)[O-]

InChI

InChI=1S/C24H39NO4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-30-23-18-17-21(24(26)29-2)20-22(23)25(27)28/h17-18,20H,3-16,19H2,1-2H3