3-(3-methylbutylsulfanyl)-5-nitro-4-phenyl-benzoic acid

Systemtic Name: 3-(3-methylbutylsulfanyl)-5-nitro-4-phenyl-benzoic acid Openeye Name: 3-isopentylsulfanyl-5-nitro-4-phenyl-benzoic acid CAS Name: 3-(3-methylbutylthio)-5-nitro-4-phenylbenzoic acid IUPAC Name: 3-(3-methylbutylsulfanyl)-5-nitro-4-phenylbenzoic acid Traditional Name: 3-(isoamylthio)-5-nitro-4-phenyl-benzoic acid Formula: C18H19NO4S MolecularWeight: 345.41276

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CCSC1=CC(=CC(=C1C2=CC=CC=C2)[N+](=O)[O-])C(=O)O

Isomeric SMILES

CC(C)CCSC1=CC(=CC(=C1C2=CC=CC=C2)[N+](=O)[O-])C(=O)O

InChI

InChI=1S/C18H19NO4S/c1-12(2)8-9-24-16-11-14(18(20)21)10-15(19(22)23)17(16)13-6-4-3-5-7-13/h3-7,10-12H,8-9H2,1-2H3,(H,20,21)