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

Systemtic Name: 3-[[3-[4-(1-adamantyl)-3-fluoranyl-phenyl]sulfonylphenyl]methylsulfanyl]-2-methyl-propanoic acid Openeye Name: 3-[[3-[4-(1-adamantyl)-3-fluoro-phenyl]sulfonylphenyl]methylsulfanyl]-2-methyl-propanoic acid CAS Name: 3-[[3-[4-(1-adamantyl)-3-fluorophenyl]sulfonylphenyl]methylthio]-2-methylpropanoic acid IUPAC Name: 3-[[3-[4-(1-adamantyl)-3-fluorophenyl]sulfonylphenyl]methylsulfanyl]-2-methylpropanoic acid Traditional Name: 3-[[3-[4-(1-adamantyl)-3-fluoro-phenyl]sulfonylbenzyl]thio]-2-methyl-propionic acid Formula: C27H31FO4S2 MolecularWeight: 502.661043

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C27H31FO4S2/c1-17(26(29)30)15-33-16-18-3-2-4-22(10-18)34(31,32)23-5-6-24(25(28)11-23)27-12-19-7-20(13-27)9-21(8-19)14-27/h2-6,10-11,17,19-21H,7-9,12-16H2,1H3,(H,29,30)