4-[3-(1-adamantyl)-4-prop-2-enoxy-phenyl]carbonylsulfanylbenzoic acid

Systemtic Name: 4-[3-(1-adamantyl)-4-prop-2-enoxy-phenyl]carbonylsulfanylbenzoic acid Openeye Name: 4-[3-(1-adamantyl)-4-allyloxy-benzoyl]sulfanylbenzoic acid CAS Name: 4-[[[3-(1-adamantyl)-4-prop-2-enoxyphenyl]-oxomethyl]thio]benzoic acid IUPAC Name: 4-[3-(1-adamantyl)-4-prop-2-enoxybenzoyl]sulfanylbenzoic acid Traditional Name: 4-[[3-(1-adamantyl)-4-allyloxy-benzoyl]thio]benzoic acid Formula: C27H28O4S MolecularWeight: 448.57382

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Descriptors Computed from Structure

Canonical SMILES:

C=CCOC1=C(C=C(C=C1)C(=O)SC2=CC=C(C=C2)C(=O)O)C34CC5CC(C3)CC(C5)C4

Isomeric SMILES

C=CCOC1=C(C=C(C=C1)C(=O)SC2=CC=C(C=C2)C(=O)O)C34CC5CC(C3)CC(C5)C4

InChI

InChI=1S/C27H28O4S/c1-2-9-31-24-8-5-21(26(30)32-22-6-3-20(4-7-22)25(28)29)13-23(24)27-14-17-10-18(15-27)12-19(11-17)16-27/h2-8,13,17-19H,1,9-12,14-16H2,(H,28,29)