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

Systemtic Name: 4-[3-[4-(4-ethanoyl-3-oxidanyl-2-propyl-phenoxy)butoxy]phenyl]sulfanyl-3-nitro-benzoic acid Openeye Name: 4-[3-[4-(4-acetyl-3-hydroxy-2-propyl-phenoxy)butoxy]phenyl]sulfanyl-3-nitro-benzoic acid CAS Name: 4-[[3-[4-(4-acetyl-3-hydroxy-2-propylphenoxy)butoxy]phenyl]thio]-3-nitrobenzoic acid IUPAC Name: 4-[3-[4-(4-acetyl-3-hydroxy-2-propylphenoxy)butoxy]phenyl]sulfanyl-3-nitrobenzoic acid Traditional Name: 4-[[3-[4-(4-acetyl-3-hydroxy-2-propyl-phenoxy)butoxy]phenyl]thio]-3-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(=CC=C2)SC3=C(C=C(C=C3)C(=O)O)[N+](=O)[O-]

Isomeric SMILES

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

InChI

InChI=1S/C28H29NO8S/c1-3-7-23-25(12-11-22(18(2)30)27(23)31)37-15-5-4-14-36-20-8-6-9-21(17-20)38-26-13-10-19(28(32)33)16-24(26)29(34)35/h6,8-13,16-17,31H,3-5,7,14-15H2,1-2H3,(H,32,33)