3-[4-[2-(dimethylaminomethyl)phenyl]sulfanyl-3-nitro-phenyl]propyl 4-methylbenzenesulfonate

Systemtic Name: 3-[4-[2-(dimethylaminomethyl)phenyl]sulfanyl-3-nitro-phenyl]propyl 4-methylbenzenesulfonate Openeye Name: 3-[4-[2-(dimethylaminomethyl)phenyl]sulfanyl-3-nitro-phenyl]propyl 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid 3-[4-[[2-(dimethylaminomethyl)phenyl]thio]-3-nitrophenyl]propyl ester IUPAC Name: 3-[4-[2-(dimethylaminomethyl)phenyl]sulfanyl-3-nitrophenyl]propyl 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid 3-[4-[[2-(dimethylaminomethyl)phenyl]thio]-3-nitro-phenyl]propyl ester Formula: C25H28N2O5S2 MolecularWeight: 500.63022

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)OCCCC2=CC(=C(C=C2)SC3=CC=CC=C3CN(C)C)[N+](=O)[O-]

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)OCCCC2=CC(=C(C=C2)SC3=CC=CC=C3CN(C)C)[N+](=O)[O-]

InChI

InChI=1S/C25H28N2O5S2/c1-19-10-13-22(14-11-19)34(30,31)32-16-6-7-20-12-15-25(23(17-20)27(28)29)33-24-9-5-4-8-21(24)18-26(2)3/h4-5,8-15,17H,6-7,16,18H2,1-3H3