3-butylsulfanyl-5-nitro-4-phenyl-benzoic acid

Systemtic Name: 3-butylsulfanyl-5-nitro-4-phenyl-benzoic acid Openeye Name: 3-butylsulfanyl-5-nitro-4-phenyl-benzoic acid CAS Name: 3-(butylthio)-5-nitro-4-phenylbenzoic acid IUPAC Name: 3-butylsulfanyl-5-nitro-4-phenylbenzoic acid Traditional Name: 3-(butylthio)-5-nitro-4-phenyl-benzoic acid Formula: C17H17NO4S MolecularWeight: 331.38618

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Descriptors Computed from Structure

Canonical SMILES:

CCCCSC1=CC(=CC(=C1C2=CC=CC=C2)[N+](=O)[O-])C(=O)O

Isomeric SMILES

CCCCSC1=CC(=CC(=C1C2=CC=CC=C2)[N+](=O)[O-])C(=O)O

InChI

InChI=1S/C17H17NO4S/c1-2-3-9-23-15-11-13(17(19)20)10-14(18(21)22)16(15)12-7-5-4-6-8-12/h4-8,10-11H,2-3,9H2,1H3,(H,19,20)