4-[3-(1-iodanyl-2-adamantyl)-4-methoxy-phenyl]carbonylsulfanylbenzoic acid

Systemtic Name: 4-[3-(1-iodanyl-2-adamantyl)-4-methoxy-phenyl]carbonylsulfanylbenzoic acid Openeye Name: 4-[3-(1-iodo-2-adamantyl)-4-methoxy-benzoyl]sulfanylbenzoic acid CAS Name: 4-[[[3-(1-iodo-2-adamantyl)-4-methoxyphenyl]-oxomethyl]thio]benzoic acid IUPAC Name: 4-[3-(1-iodo-2-adamantyl)-4-methoxybenzoyl]sulfanylbenzoic acid Traditional Name: 4-[[3-(1-iodo-2-adamantyl)-4-methoxy-benzoyl]thio]benzoic acid Formula: C25H25IO4S MolecularWeight: 548.43307

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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)O)C3C4CC5CC(C4)CC3(C5)I

Isomeric SMILES

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

InChI

InChI=1S/C25H25IO4S/c1-30-21-7-4-17(24(29)31-19-5-2-16(3-6-19)23(27)28)11-20(21)22-18-9-14-8-15(10-18)13-25(22,26)12-14/h2-7,11,14-15,18,22H,8-10,12-13H2,1H3,(H,27,28)