3-[[5-[3-(1-adamantyl)phenyl]sulfonyl-2-fluoranyl-phenyl]methylsulfanyl]-2-methyl-propanoic acid

Systemtic Name: 3-[[5-[3-(1-adamantyl)phenyl]sulfonyl-2-fluoranyl-phenyl]methylsulfanyl]-2-methyl-propanoic acid Openeye Name: 3-[[5-[3-(1-adamantyl)phenyl]sulfonyl-2-fluoro-phenyl]methylsulfanyl]-2-methyl-propanoic acid CAS Name: 3-[[5-[3-(1-adamantyl)phenyl]sulfonyl-2-fluorophenyl]methylthio]-2-methylpropanoic acid IUPAC Name: 3-[[5-[3-(1-adamantyl)phenyl]sulfonyl-2-fluorophenyl]methylsulfanyl]-2-methylpropanoic acid Traditional Name: 3-[[5-[3-(1-adamantyl)phenyl]sulfonyl-2-fluoro-benzyl]thio]-2-methyl-propionic acid Formula: C27H31FO4S2 MolecularWeight: 502.661043

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

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