4-[2-[4-(1-adamantyl)-3-methoxy-phenyl]sulfanylethynyl]benzoic acid

Systemtic Name: 4-[2-[4-(1-adamantyl)-3-methoxy-phenyl]sulfanylethynyl]benzoic acid Openeye Name: 4-[2-[4-(1-adamantyl)-3-methoxy-phenyl]sulfanylethynyl]benzoic acid CAS Name: 4-[2-[[4-(1-adamantyl)-3-methoxyphenyl]thio]ethynyl]benzoic acid IUPAC Name: 4-[2-[4-(1-adamantyl)-3-methoxyphenyl]sulfanylethynyl]benzoic acid Traditional Name: 4-[2-[[4-(1-adamantyl)-3-methoxy-phenyl]thio]ethynyl]benzoic acid Formula: C26H26O3S MolecularWeight: 418.54784

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=CC(=C1)SC#CC2=CC=C(C=C2)C(=O)O)C34CC5CC(C3)CC(C5)C4

Isomeric SMILES

COC1=C(C=CC(=C1)SC#CC2=CC=C(C=C2)C(=O)O)C34CC5CC(C3)CC(C5)C4

InChI

InChI=1S/C26H26O3S/c1-29-24-13-22(30-9-8-17-2-4-21(5-3-17)25(27)28)6-7-23(24)26-14-18-10-19(15-26)12-20(11-18)16-26/h2-7,13,18-20H,10-12,14-16H2,1H3,(H,27,28)