2-[2-chloroethyl-[2,4-dinitro-6-(3-phosphonooxypropylcarbamoyl)phenyl]amino]ethyl methanesulfonate

Systemtic Name: 2-[2-chloroethyl-[2,4-dinitro-6-(3-phosphonooxypropylcarbamoyl)phenyl]amino]ethyl methanesulfonate Openeye Name: 2-[N-(2-chloroethyl)-2,4-dinitro-6-(3-phosphonooxypropylcarbamoyl)anilino]ethyl methanesulfonate CAS Name: methanesulfonic acid 2-[N-(2-chloroethyl)-2,4-dinitro-6-[oxo-(3-phosphonooxypropylamino)methyl]anilino]ethyl ester IUPAC Name: 2-[N-(2-chloroethyl)-2,4-dinitro-6-(3-phosphonooxypropylcarbamoyl)anilino]ethyl methanesulfonate Traditional Name: methanesulfonic acid 2-[N-(2-chloroethyl)-2,4-dinitro-6-(3-phosphonooxypropylcarbamoyl)anilino]ethyl ester Formula: C15H22ClN4O12PS MolecularWeight: 548.846541

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Descriptors Computed from Structure

Canonical SMILES:

CS(=O)(=O)OCCN(CCCl)C1=C(C=C(C=C1C(=O)NCCCOP(=O)(O)O)[N+](=O)[O-])[N+](=O)[O-]

Isomeric SMILES

CS(=O)(=O)OCCN(CCCl)C1=C(C=C(C=C1C(=O)NCCCOP(=O)(O)O)[N+](=O)[O-])[N+](=O)[O-]

InChI

InChI=1S/C15H22ClN4O12PS/c1-34(29,30)32-8-6-18(5-3-16)14-12(9-11(19(22)23)10-13(14)20(24)25)15(21)17-4-2-7-31-33(26,27)28/h9-10H,2-8H2,1H3,(H,17,21)(H2,26,27,28)