4-[4-(2-dimethylaminoethylsulfanylmethyl)phenoxy]-3-methylsulfonyl-benzoic acid

Systemtic Name: 4-[4-(2-dimethylaminoethylsulfanylmethyl)phenoxy]-3-methylsulfonyl-benzoic acid Openeye Name: 4-[4-(2-dimethylaminoethylsulfanylmethyl)phenoxy]-3-methylsulfonyl-benzoic acid CAS Name: 4-[4-[(2-dimethylaminoethylthio)methyl]phenoxy]-3-methylsulfonylbenzoic acid IUPAC Name: 4-[4-(2-dimethylaminoethylsulfanylmethyl)phenoxy]-3-methylsulfonylbenzoic acid Traditional Name: 4-[4-[(2-dimethylaminoethylthio)methyl]phenoxy]-3-mesyl-benzoic acid Formula: C19H23NO5S2 MolecularWeight: 409.51962

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Descriptors Computed from Structure

Canonical SMILES:

CN(C)CCSCC1=CC=C(C=C1)OC2=C(C=C(C=C2)C(=O)O)S(=O)(=O)C

Isomeric SMILES

CN(C)CCSCC1=CC=C(C=C1)OC2=C(C=C(C=C2)C(=O)O)S(=O)(=O)C

InChI

InChI=1S/C19H23NO5S2/c1-20(2)10-11-26-13-14-4-7-16(8-5-14)25-17-9-6-15(19(21)22)12-18(17)27(3,23)24/h4-9,12H,10-11,13H2,1-3H3,(H,21,22)