2-[(3-methoxyphenyl)methylsulfanyl]-5-(trifluoromethylsulfonyl)benzoic acid

Systemtic Name: 2-[(3-methoxyphenyl)methylsulfanyl]-5-(trifluoromethylsulfonyl)benzoic acid Openeye Name: 2-[(3-methoxyphenyl)methylsulfanyl]-5-(trifluoromethylsulfonyl)benzoic acid CAS Name: 2-[(3-methoxyphenyl)methylthio]-5-(trifluoromethylsulfonyl)benzoic acid IUPAC Name: 2-[(3-methoxyphenyl)methylsulfanyl]-5-(trifluoromethylsulfonyl)benzoic acid Traditional Name: 2-(m-anisylthio)-5-triflyl-benzoic acid Formula: C16H13F3O5S2 MolecularWeight: 406.39663

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC=CC(=C1)CSC2=C(C=C(C=C2)S(=O)(=O)C(F)(F)F)C(=O)O

Isomeric SMILES

COC1=CC=CC(=C1)CSC2=C(C=C(C=C2)S(=O)(=O)C(F)(F)F)C(=O)O

InChI

InChI=1S/C16H13F3O5S2/c1-24-11-4-2-3-10(7-11)9-25-14-6-5-12(8-13(14)15(20)21)26(22,23)16(17,18)19/h2-8H,9H2,1H3,(H,20,21)