2-[4-(9-bromanyl-2,3-dimethyl-benzo[f][1]benzothiol-4-yl)phenoxy]-3-phenyl-propanoic acid

Systemtic Name: 2-[4-(9-bromanyl-2,3-dimethyl-benzo[f][1]benzothiol-4-yl)phenoxy]-3-phenyl-propanoic acid Openeye Name: 2-[4-(9-bromo-2,3-dimethyl-benzo[f]benzothiophen-4-yl)phenoxy]-3-phenyl-propanoic acid CAS Name: 2-[4-(9-bromo-2,3-dimethyl-4-benzo[f][1]benzothiolyl)phenoxy]-3-phenylpropanoic acid IUPAC Name: 2-[4-(9-bromo-2,3-dimethylbenzo[f][1]benzothiol-4-yl)phenoxy]-3-phenylpropanoic acid Traditional Name: 2-[4-(9-bromo-2,3-dimethyl-benzo[f]benzothiophen-4-yl)phenoxy]-3-phenyl-propionic acid Formula: C29H23BrO3S MolecularWeight: 531.46012

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(SC2=C(C3=CC=CC=C3C(=C12)C4=CC=C(C=C4)OC(CC5=CC=CC=C5)C(=O)O)Br)C

Isomeric SMILES

CC1=C(SC2=C(C3=CC=CC=C3C(=C12)C4=CC=C(C=C4)OC(CC5=CC=CC=C5)C(=O)O)Br)C

InChI

InChI=1S/C29H23BrO3S/c1-17-18(2)34-28-25(17)26(22-10-6-7-11-23(22)27(28)30)20-12-14-21(15-13-20)33-24(29(31)32)16-19-8-4-3-5-9-19/h3-15,24H,16H2,1-2H3,(H,31,32)