2-[4-[4-(4-ethanoyl-3-oxidanyl-2-propyl-phenoxy)butoxy]phenyl]sulfanyl-5-nitro-benzoic acid

Systemtic Name: 2-[4-[4-(4-ethanoyl-3-oxidanyl-2-propyl-phenoxy)butoxy]phenyl]sulfanyl-5-nitro-benzoic acid Openeye Name: 2-[4-[4-(4-acetyl-3-hydroxy-2-propyl-phenoxy)butoxy]phenyl]sulfanyl-5-nitro-benzoic acid CAS Name: 2-[[4-[4-(4-acetyl-3-hydroxy-2-propylphenoxy)butoxy]phenyl]thio]-5-nitrobenzoic acid IUPAC Name: 2-[4-[4-(4-acetyl-3-hydroxy-2-propylphenoxy)butoxy]phenyl]sulfanyl-5-nitrobenzoic acid Traditional Name: 2-[[4-[4-(4-acetyl-3-hydroxy-2-propyl-phenoxy)butoxy]phenyl]thio]-5-nitro-benzoic acid Formula: C28H29NO8S MolecularWeight: 539.59676

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Descriptors Computed from Structure

Canonical SMILES:

CCCC1=C(C=CC(=C1O)C(=O)C)OCCCCOC2=CC=C(C=C2)SC3=C(C=C(C=C3)[N+](=O)[O-])C(=O)O

Isomeric SMILES

CCCC1=C(C=CC(=C1O)C(=O)C)OCCCCOC2=CC=C(C=C2)SC3=C(C=C(C=C3)[N+](=O)[O-])C(=O)O

InChI

InChI=1S/C28H29NO8S/c1-3-6-23-25(13-12-22(18(2)30)27(23)31)37-16-5-4-15-36-20-8-10-21(11-9-20)38-26-14-7-19(29(34)35)17-24(26)28(32)33/h7-14,17,31H,3-6,15-16H2,1-2H3,(H,32,33)