4-[5-(1-adamantyl)-2-fluoranyl-4-methoxy-phenyl]carbonylsulfanylbenzoic acid

Systemtic Name: 4-[5-(1-adamantyl)-2-fluoranyl-4-methoxy-phenyl]carbonylsulfanylbenzoic acid Openeye Name: 4-[5-(1-adamantyl)-2-fluoro-4-methoxy-benzoyl]sulfanylbenzoic acid CAS Name: 4-[[[5-(1-adamantyl)-2-fluoro-4-methoxyphenyl]-oxomethyl]thio]benzoic acid IUPAC Name: 4-[5-(1-adamantyl)-2-fluoro-4-methoxybenzoyl]sulfanylbenzoic acid Traditional Name: 4-[[5-(1-adamantyl)-2-fluoro-4-methoxy-benzoyl]thio]benzoic acid Formula: C25H25FO4S MolecularWeight: 440.527003

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C(=C1)F)C(=O)SC2=CC=C(C=C2)C(=O)O)C34CC5CC(C3)CC(C5)C4

Isomeric SMILES

COC1=C(C=C(C(=C1)F)C(=O)SC2=CC=C(C=C2)C(=O)O)C34CC5CC(C3)CC(C5)C4

InChI

InChI=1S/C25H25FO4S/c1-30-22-10-21(26)19(24(29)31-18-4-2-17(3-5-18)23(27)28)9-20(22)25-11-14-6-15(12-25)8-16(7-14)13-25/h2-5,9-10,14-16H,6-8,11-13H2,1H3,(H,27,28)