methyl 4-[3-(1-iodanyl-2-adamantyl)-4-methoxy-phenyl]carbonylsulfanylbenzoate

Systemtic Name: methyl 4-[3-(1-iodanyl-2-adamantyl)-4-methoxy-phenyl]carbonylsulfanylbenzoate Openeye Name: methyl 4-[3-(1-iodo-2-adamantyl)-4-methoxy-benzoyl]sulfanylbenzoate CAS Name: 4-[[[3-(1-iodo-2-adamantyl)-4-methoxyphenyl]-oxomethyl]thio]benzoic acid methyl ester IUPAC Name: methyl 4-[3-(1-iodo-2-adamantyl)-4-methoxybenzoyl]sulfanylbenzoate Traditional Name: 4-[[3-(1-iodo-2-adamantyl)-4-methoxy-benzoyl]thio]benzoic acid methyl ester Formula: C26H27IO4S MolecularWeight: 562.45965

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)C(=O)SC2=CC=C(C=C2)C(=O)OC)C3C4CC5CC(C4)CC3(C5)I

Isomeric SMILES

COC1=C(C=C(C=C1)C(=O)SC2=CC=C(C=C2)C(=O)OC)C3C4CC5CC(C4)CC3(C5)I

InChI

InChI=1S/C26H27IO4S/c1-30-22-8-5-18(25(29)32-20-6-3-17(4-7-20)24(28)31-2)12-21(22)23-19-10-15-9-16(11-19)14-26(23,27)13-15/h3-8,12,15-16,19,23H,9-11,13-14H2,1-2H3