3-[(3E,5E)-1-(3-cyanophenyl)-1-oxidanyl-pentadeca-3,5-dien-2-yl]sulfanylbenzoic acid

Systemtic Name: 3-[(3E,5E)-1-(3-cyanophenyl)-1-oxidanyl-pentadeca-3,5-dien-2-yl]sulfanylbenzoic acid Openeye Name: 3-[(2E,4E)-1-[(3-cyanophenyl)-hydroxy-methyl]tetradeca-2,4-dienyl]sulfanylbenzoic acid CAS Name: 3-[[(3E,5E)-1-(3-cyanophenyl)-1-hydroxypentadeca-3,5-dien-2-yl]thio]benzoic acid IUPAC Name: 3-[(3E,5E)-1-(3-cyanophenyl)-1-hydroxypentadeca-3,5-dien-2-yl]sulfanylbenzoic acid Traditional Name: 3-[[(2E,4E)-1-[(3-cyanophenyl)-hydroxy-methyl]tetradeca-2,4-dienyl]thio]benzoic acid Formula: C29H35NO3S MolecularWeight: 477.6581

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCC=CC=CC(C(C1=CC=CC(=C1)C#N)O)SC2=CC=CC(=C2)C(=O)O

Isomeric SMILES

CCCCCCCCC/C=C/C=C/C(C(C1=CC=CC(=C1)C#N)O)SC2=CC=CC(=C2)C(=O)O

InChI

InChI=1S/C29H35NO3S/c1-2-3-4-5-6-7-8-9-10-11-12-19-27(28(31)24-16-13-15-23(20-24)22-30)34-26-18-14-17-25(21-26)29(32)33/h10-21,27-28,31H,2-9H2,1H3,(H,32,33)/b11-10+,19-12+