methyl 4-[2-[4-(1-adamantyl)-3-methoxy-phenyl]sulfanylethynyl]benzoate

Systemtic Name: methyl 4-[2-[4-(1-adamantyl)-3-methoxy-phenyl]sulfanylethynyl]benzoate Openeye Name: methyl 4-[2-[4-(1-adamantyl)-3-methoxy-phenyl]sulfanylethynyl]benzoate CAS Name: 4-[2-[[4-(1-adamantyl)-3-methoxyphenyl]thio]ethynyl]benzoic acid methyl ester IUPAC Name: methyl 4-[2-[4-(1-adamantyl)-3-methoxyphenyl]sulfanylethynyl]benzoate Traditional Name: 4-[2-[[4-(1-adamantyl)-3-methoxy-phenyl]thio]ethynyl]benzoic acid methyl ester Formula: C27H28O3S MolecularWeight: 432.57442

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C27H28O3S/c1-29-25-14-23(31-10-9-18-3-5-22(6-4-18)26(28)30-2)7-8-24(25)27-15-19-11-20(16-27)13-21(12-19)17-27/h3-8,14,19-21H,11-13,15-17H2,1-2H3