2-[3-(dimethylaminomethyl)-4-(4-fluoranyl-2-nitro-phenyl)sulfanyl-phenoxy]ethyl methanesulfonate

Systemtic Name: 2-[3-(dimethylaminomethyl)-4-(4-fluoranyl-2-nitro-phenyl)sulfanyl-phenoxy]ethyl methanesulfonate Openeye Name: 2-[3-(dimethylaminomethyl)-4-(4-fluoro-2-nitro-phenyl)sulfanyl-phenoxy]ethyl methanesulfonate CAS Name: methanesulfonic acid 2-[3-(dimethylaminomethyl)-4-[(4-fluoro-2-nitrophenyl)thio]phenoxy]ethyl ester IUPAC Name: 2-[3-(dimethylaminomethyl)-4-(4-fluoro-2-nitrophenyl)sulfanylphenoxy]ethyl methanesulfonate Traditional Name: methanesulfonic acid 2-[3-(dimethylaminomethyl)-4-[(4-fluoro-2-nitro-phenyl)thio]phenoxy]ethyl ester Formula: C18H21FN2O6S2 MolecularWeight: 444.497543

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Descriptors Computed from Structure

Canonical SMILES:

CN(C)CC1=C(C=CC(=C1)OCCOS(=O)(=O)C)SC2=C(C=C(C=C2)F)[N+](=O)[O-]

Isomeric SMILES

CN(C)CC1=C(C=CC(=C1)OCCOS(=O)(=O)C)SC2=C(C=C(C=C2)F)[N+](=O)[O-]

InChI

InChI=1S/C18H21FN2O6S2/c1-20(2)12-13-10-15(26-8-9-27-29(3,24)25)5-7-17(13)28-18-6-4-14(19)11-16(18)21(22)23/h4-7,10-11H,8-9,12H2,1-3H3