2-[4-[(Z)-3-(4-bromophenyl)-5-phenyl-pent-2-en-4-ynyl]sulfanyl-2-methyl-phenoxy]ethanoic acid

Systemtic Name: 2-[4-[(Z)-3-(4-bromophenyl)-5-phenyl-pent-2-en-4-ynyl]sulfanyl-2-methyl-phenoxy]ethanoic acid Openeye Name: 2-[4-[(Z)-3-(4-bromophenyl)-5-phenyl-pent-2-en-4-ynyl]sulfanyl-2-methyl-phenoxy]acetic acid CAS Name: 2-[4-[[(Z)-3-(4-bromophenyl)-5-phenylpent-2-en-4-ynyl]thio]-2-methylphenoxy]acetic acid IUPAC Name: 2-[4-[(Z)-3-(4-bromophenyl)-5-phenylpent-2-en-4-ynyl]sulfanyl-2-methylphenoxy]acetic acid Traditional Name: 2-[4-[[(Z)-3-(4-bromophenyl)-5-phenyl-pent-2-en-4-ynyl]thio]-2-methyl-phenoxy]acetic acid Formula: C26H21BrO3S MolecularWeight: 493.41214

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=CC(=C1)SCC=C(C#CC2=CC=CC=C2)C3=CC=C(C=C3)Br)OCC(=O)O

Isomeric SMILES

CC1=C(C=CC(=C1)SC/C=C(\C#CC2=CC=CC=C2)/C3=CC=C(C=C3)Br)OCC(=O)O

InChI

InChI=1S/C26H21BrO3S/c1-19-17-24(13-14-25(19)30-18-26(28)29)31-16-15-22(21-9-11-23(27)12-10-21)8-7-20-5-3-2-4-6-20/h2-6,9-15,17H,16,18H2,1H3,(H,28,29)/b22-15+