3-(1-adamantyl)-4-(trifluoromethylsulfonyloxy)benzoic acid

Systemtic Name: 3-(1-adamantyl)-4-(trifluoromethylsulfonyloxy)benzoic acid Openeye Name: 3-(1-adamantyl)-4-(trifluoromethylsulfonyloxy)benzoic acid CAS Name: 3-(1-adamantyl)-4-(trifluoromethylsulfonyloxy)benzoic acid IUPAC Name: 3-(1-adamantyl)-4-(trifluoromethylsulfonyloxy)benzoic acid Traditional Name: 3-(1-adamantyl)-4-triflyloxy-benzoic acid Formula: C18H19F3O5S MolecularWeight: 404.40067

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Descriptors Computed from Structure

Canonical SMILES:

C1C2CC3CC1CC(C2)(C3)C4=C(C=CC(=C4)C(=O)O)OS(=O)(=O)C(F)(F)F

Isomeric SMILES

C1C2CC3CC1CC(C2)(C3)C4=C(C=CC(=C4)C(=O)O)OS(=O)(=O)C(F)(F)F

InChI

InChI=1S/C18H19F3O5S/c19-18(20,21)27(24,25)26-15-2-1-13(16(22)23)6-14(15)17-7-10-3-11(8-17)5-12(4-10)9-17/h1-2,6,10-12H,3-5,7-9H2,(H,22,23)