4-[[3-(1-adamantyl)-4-methoxy-phenyl]sulfanylmethyl]benzoic acid

Systemtic Name: 4-[[3-(1-adamantyl)-4-methoxy-phenyl]sulfanylmethyl]benzoic acid Openeye Name: 4-[[3-(1-adamantyl)-4-methoxy-phenyl]sulfanylmethyl]benzoic acid CAS Name: 4-[[[3-(1-adamantyl)-4-methoxyphenyl]thio]methyl]benzoic acid IUPAC Name: 4-[[3-(1-adamantyl)-4-methoxyphenyl]sulfanylmethyl]benzoic acid Traditional Name: 4-[[[3-(1-adamantyl)-4-methoxy-phenyl]thio]methyl]benzoic acid Formula: C25H28O3S MolecularWeight: 408.55302

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)SCC2=CC=C(C=C2)C(=O)O)C34CC5CC(C3)CC(C5)C4

Isomeric SMILES

COC1=C(C=C(C=C1)SCC2=CC=C(C=C2)C(=O)O)C34CC5CC(C3)CC(C5)C4

InChI

InChI=1S/C25H28O3S/c1-28-23-7-6-21(29-15-16-2-4-20(5-3-16)24(26)27)11-22(23)25-12-17-8-18(13-25)10-19(9-17)14-25/h2-7,11,17-19H,8-10,12-15H2,1H3,(H,26,27)