3-[2,3-bis(oxidanyl)-3-oxidanylidene-1-[2-(8-phenyloctyl)phenyl]propyl]sulfanylbenzoic acid

Systemtic Name: 3-[2,3-bis(oxidanyl)-3-oxidanylidene-1-[2-(8-phenyloctyl)phenyl]propyl]sulfanylbenzoic acid Openeye Name: 3-[2,3-dihydroxy-3-oxo-1-[2-(8-phenyloctyl)phenyl]propyl]sulfanylbenzoic acid CAS Name: 3-[[2,3-dihydroxy-3-oxo-1-[2-(8-phenyloctyl)phenyl]propyl]thio]benzoic acid IUPAC Name: 3-[2,3-dihydroxy-3-oxo-1-[2-(8-phenyloctyl)phenyl]propyl]sulfanylbenzoic acid Traditional Name: 3-[[2,3-dihydroxy-3-keto-1-[2-(8-phenyloctyl)phenyl]propyl]thio]benzoic acid Formula: C30H34O5S MolecularWeight: 506.65296

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)CCCCCCCCC2=CC=CC=C2C(C(C(=O)O)O)SC3=CC=CC(=C3)C(=O)O

Isomeric SMILES

C1=CC=C(C=C1)CCCCCCCCC2=CC=CC=C2C(C(C(=O)O)O)SC3=CC=CC(=C3)C(=O)O

InChI

InChI=1S/C30H34O5S/c31-27(30(34)35)28(36-25-19-12-18-24(21-25)29(32)33)26-20-11-10-17-23(26)16-9-4-2-1-3-6-13-22-14-7-5-8-15-22/h5,7-8,10-12,14-15,17-21,27-28,31H,1-4,6,9,13,16H2,(H,32,33)(H,34,35)