4-[3-(1-adamantyl)-4-(1-methoxyethoxymethoxy)phenyl]carbonylsulfanylbenzoic acid

Systemtic Name: 4-[3-(1-adamantyl)-4-(1-methoxyethoxymethoxy)phenyl]carbonylsulfanylbenzoic acid Openeye Name: 4-[3-(1-adamantyl)-4-(1-methoxyethoxymethoxy)benzoyl]sulfanylbenzoic acid CAS Name: 4-[[[3-(1-adamantyl)-4-(1-methoxyethoxymethoxy)phenyl]-oxomethyl]thio]benzoic acid IUPAC Name: 4-[3-(1-adamantyl)-4-(1-methoxyethoxymethoxy)benzoyl]sulfanylbenzoic acid Traditional Name: 4-[[3-(1-adamantyl)-4-(1-methoxyethoxymethoxy)benzoyl]thio]benzoic acid Formula: C28H32O6S MolecularWeight: 496.61508

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(OC)OCOC1=C(C=C(C=C1)C(=O)SC2=CC=C(C=C2)C(=O)O)C34CC5CC(C3)CC(C5)C4

Isomeric SMILES

CC(OC)OCOC1=C(C=C(C=C1)C(=O)SC2=CC=C(C=C2)C(=O)O)C34CC5CC(C3)CC(C5)C4

InChI

InChI=1S/C28H32O6S/c1-17(32-2)33-16-34-25-8-5-22(27(31)35-23-6-3-21(4-7-23)26(29)30)12-24(25)28-13-18-9-19(14-28)11-20(10-18)15-28/h3-8,12,17-20H,9-11,13-16H2,1-2H3,(H,29,30)