2-[3-(2-chloroethylsulfanyl)propanoylamino]-3,5-dinitro-benzenesulfonic acid

Systemtic Name: 2-[3-(2-chloroethylsulfanyl)propanoylamino]-3,5-dinitro-benzenesulfonic acid Openeye Name: 2-[3-(2-chloroethylsulfanyl)propanoylamino]-3,5-dinitro-benzenesulfonic acid CAS Name: 2-[[3-(2-chloroethylthio)-1-oxopropyl]amino]-3,5-dinitrobenzenesulfonic acid IUPAC Name: 2-[3-(2-chloroethylsulfanyl)propanoylamino]-3,5-dinitrobenzenesulfonic acid Traditional Name: 2-[3-(2-chloroethylthio)propanoylamino]-3,5-dinitro-besylic acid Formula: C11H12ClN3O8S2 MolecularWeight: 413.81128

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Descriptors Computed from Structure

Canonical SMILES:

C1=C(C=C(C(=C1[N+](=O)[O-])NC(=O)CCSCCCl)S(=O)(=O)O)[N+](=O)[O-]

Isomeric SMILES

C1=C(C=C(C(=C1[N+](=O)[O-])NC(=O)CCSCCCl)S(=O)(=O)O)[N+](=O)[O-]

InChI

InChI=1S/C11H12ClN3O8S2/c12-2-4-24-3-1-10(16)13-11-8(15(19)20)5-7(14(17)18)6-9(11)25(21,22)23/h5-6H,1-4H2,(H,13,16)(H,21,22,23)