3-[4-(4-bromanyl-2-nitro-phenyl)sulfanyl-3-(dimethylaminomethyl)phenoxy]propyl methanesulfonate

Systemtic Name: 3-[4-(4-bromanyl-2-nitro-phenyl)sulfanyl-3-(dimethylaminomethyl)phenoxy]propyl methanesulfonate Openeye Name: 3-[4-(4-bromo-2-nitro-phenyl)sulfanyl-3-(dimethylaminomethyl)phenoxy]propyl methanesulfonate CAS Name: methanesulfonic acid 3-[4-[(4-bromo-2-nitrophenyl)thio]-3-(dimethylaminomethyl)phenoxy]propyl ester IUPAC Name: 3-[4-(4-bromo-2-nitrophenyl)sulfanyl-3-(dimethylaminomethyl)phenoxy]propyl methanesulfonate Traditional Name: methanesulfonic acid 3-[4-[(4-bromo-2-nitro-phenyl)thio]-3-(dimethylaminomethyl)phenoxy]propyl ester Formula: C19H23BrN2O6S2 MolecularWeight: 519.42972

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C19H23BrN2O6S2/c1-21(2)13-14-11-16(27-9-4-10-28-30(3,25)26)6-8-18(14)29-19-7-5-15(20)12-17(19)22(23)24/h5-8,11-12H,4,9-10,13H2,1-3H3