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

Systemtic Name: 3-[[3-[3-(1-adamantyl)phenyl]sulfonylphenyl]methylsulfanyl]-2-methyl-propanoic acid Openeye Name: 3-[[3-[3-(1-adamantyl)phenyl]sulfonylphenyl]methylsulfanyl]-2-methyl-propanoic acid CAS Name: 3-[[3-[3-(1-adamantyl)phenyl]sulfonylphenyl]methylthio]-2-methylpropanoic acid IUPAC Name: 3-[[3-[3-(1-adamantyl)phenyl]sulfonylphenyl]methylsulfanyl]-2-methylpropanoic acid Traditional Name: 3-[[3-[3-(1-adamantyl)phenyl]sulfonylbenzyl]thio]-2-methyl-propionic acid Formula: C27H32O4S2 MolecularWeight: 484.67058

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C27H32O4S2/c1-18(26(28)29)16-32-17-19-4-2-6-24(11-19)33(30,31)25-7-3-5-23(12-25)27-13-20-8-21(14-27)10-22(9-20)15-27/h2-7,11-12,18,20-22H,8-10,13-17H2,1H3,(H,28,29)