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

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

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

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