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

Systemtic Name: 4-[4-(2-dimethylaminoethylsulfanyl)phenoxy]-3-methylsulfonyl-benzoic acid Openeye Name: 4-[4-(2-dimethylaminoethylsulfanyl)phenoxy]-3-methylsulfonyl-benzoic acid CAS Name: 4-[4-(2-dimethylaminoethylthio)phenoxy]-3-methylsulfonylbenzoic acid IUPAC Name: 4-[4-(2-dimethylaminoethylsulfanyl)phenoxy]-3-methylsulfonylbenzoic acid Traditional Name: 4-[4-(2-dimethylaminoethylthio)phenoxy]-3-mesyl-benzoic acid Formula: C18H21NO5S2 MolecularWeight: 395.49304

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Descriptors Computed from Structure

Canonical SMILES:

CN(C)CCSC1=CC=C(C=C1)OC2=C(C=C(C=C2)C(=O)O)S(=O)(=O)C

Isomeric SMILES

CN(C)CCSC1=CC=C(C=C1)OC2=C(C=C(C=C2)C(=O)O)S(=O)(=O)C

InChI

InChI=1S/C18H21NO5S2/c1-19(2)10-11-25-15-7-5-14(6-8-15)24-16-9-4-13(18(20)21)12-17(16)26(3,22)23/h4-9,12H,10-11H2,1-3H3,(H,20,21)