[4-[bis(2-chloroethyl)amino]phenyl] 2-(4-methyl-2-nitro-thiophen-3-yl)-1-methylsulfonyl-ethanesulfonate

Systemtic Name: [4-[bis(2-chloroethyl)amino]phenyl] 2-(4-methyl-2-nitro-thiophen-3-yl)-1-methylsulfonyl-ethanesulfonate Openeye Name: [4-[bis(2-chloroethyl)amino]phenyl] 2-(4-methyl-2-nitro-3-thienyl)-1-methylsulfonyl-ethanesulfonate CAS Name: 2-(4-methyl-2-nitro-3-thiophenyl)-1-methylsulfonylethanesulfonic acid [4-[bis(2-chloroethyl)amino]phenyl] ester IUPAC Name: [4-[bis(2-chloroethyl)amino]phenyl] 2-(4-methyl-2-nitrothiophen-3-yl)-1-methylsulfonylethanesulfonate Traditional Name: 1-mesyl-2-(4-methyl-2-nitro-3-thienyl)ethanesulfonic acid [4-[bis(2-chloroethyl)amino]phenyl] ester Formula: C18H22Cl2N2O7S3 MolecularWeight: 545.47748

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CSC(=C1CC(S(=O)(=O)C)S(=O)(=O)OC2=CC=C(C=C2)N(CCCl)CCCl)[N+](=O)[O-]

Isomeric SMILES

CC1=CSC(=C1CC(S(=O)(=O)C)S(=O)(=O)OC2=CC=C(C=C2)N(CCCl)CCCl)[N+](=O)[O-]

InChI

InChI=1S/C18H22Cl2N2O7S3/c1-13-12-30-18(22(23)24)16(13)11-17(31(2,25)26)32(27,28)29-15-5-3-14(4-6-15)21(9-7-19)10-8-20/h3-6,12,17H,7-11H2,1-2H3