3-[[4-[3-(1-adamantyl)phenyl]carbonyl-2-fluoranyl-phenyl]methylsulfanyl]-2-methyl-propanoic acid

Systemtic Name: 3-[[4-[3-(1-adamantyl)phenyl]carbonyl-2-fluoranyl-phenyl]methylsulfanyl]-2-methyl-propanoic acid Openeye Name: 3-[[4-[3-(1-adamantyl)benzoyl]-2-fluoro-phenyl]methylsulfanyl]-2-methyl-propanoic acid CAS Name: 3-[[4-[[3-(1-adamantyl)phenyl]-oxomethyl]-2-fluorophenyl]methylthio]-2-methylpropanoic acid IUPAC Name: 3-[[4-[3-(1-adamantyl)benzoyl]-2-fluorophenyl]methylsulfanyl]-2-methylpropanoic acid Traditional Name: 3-[[4-[3-(1-adamantyl)benzoyl]-2-fluoro-benzyl]thio]-2-methyl-propionic acid Formula: C28H31FO3S MolecularWeight: 466.607343

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Descriptors Computed from Structure

Canonical SMILES:

CC(CSCC1=C(C=C(C=C1)C(=O)C2=CC(=CC=C2)C34CC5CC(C3)CC(C5)C4)F)C(=O)O

Isomeric SMILES

CC(CSCC1=C(C=C(C=C1)C(=O)C2=CC(=CC=C2)C34CC5CC(C3)CC(C5)C4)F)C(=O)O

InChI

InChI=1S/C28H31FO3S/c1-17(27(31)32)15-33-16-23-6-5-22(11-25(23)29)26(30)21-3-2-4-24(10-21)28-12-18-7-19(13-28)9-20(8-18)14-28/h2-6,10-11,17-20H,7-9,12-16H2,1H3,(H,31,32)