2-[4-[(Z)-3-(4-bromophenyl)-6-oxidanyl-hex-2-en-4-ynyl]sulfanyl-2-methyl-phenoxy]ethanoic acid

Systemtic Name: 2-[4-[(Z)-3-(4-bromophenyl)-6-oxidanyl-hex-2-en-4-ynyl]sulfanyl-2-methyl-phenoxy]ethanoic acid Openeye Name: 2-[4-[(Z)-3-(4-bromophenyl)-6-hydroxy-hex-2-en-4-ynyl]sulfanyl-2-methyl-phenoxy]acetic acid CAS Name: 2-[4-[[(Z)-3-(4-bromophenyl)-6-hydroxyhex-2-en-4-ynyl]thio]-2-methylphenoxy]acetic acid IUPAC Name: 2-[4-[(Z)-3-(4-bromophenyl)-6-hydroxyhex-2-en-4-ynyl]sulfanyl-2-methylphenoxy]acetic acid Traditional Name: 2-[4-[[(Z)-3-(4-bromophenyl)-6-hydroxy-hex-2-en-4-ynyl]thio]-2-methyl-phenoxy]acetic acid Formula: C21H19BrO4S MolecularWeight: 447.34216

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H19BrO4S/c1-15-13-19(8-9-20(15)26-14-21(24)25)27-12-10-16(3-2-11-23)17-4-6-18(22)7-5-17/h4-10,13,23H,11-12,14H2,1H3,(H,24,25)/b16-10+