4-[5-(1-adamantyl)-4-methoxy-2-methyl-phenyl]carbonylsulfanylbenzoic acid

Systemtic Name: 4-[5-(1-adamantyl)-4-methoxy-2-methyl-phenyl]carbonylsulfanylbenzoic acid Openeye Name: 4-[5-(1-adamantyl)-4-methoxy-2-methyl-benzoyl]sulfanylbenzoic acid CAS Name: 4-[[[5-(1-adamantyl)-4-methoxy-2-methylphenyl]-oxomethyl]thio]benzoic acid IUPAC Name: 4-[5-(1-adamantyl)-4-methoxy-2-methylbenzoyl]sulfanylbenzoic acid Traditional Name: 4-[[5-(1-adamantyl)-4-methoxy-2-methyl-benzoyl]thio]benzoic acid Formula: C26H28O4S MolecularWeight: 436.56312

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C=C1C(=O)SC2=CC=C(C=C2)C(=O)O)C34CC5CC(C3)CC(C5)C4)OC

Isomeric SMILES

CC1=CC(=C(C=C1C(=O)SC2=CC=C(C=C2)C(=O)O)C34CC5CC(C3)CC(C5)C4)OC

InChI

InChI=1S/C26H28O4S/c1-15-7-23(30-2)22(26-12-16-8-17(13-26)10-18(9-16)14-26)11-21(15)25(29)31-20-5-3-19(4-6-20)24(27)28/h3-7,11,16-18H,8-10,12-14H2,1-2H3,(H,27,28)