2-[4-(2-chloroethylsulfanyl)butanoylamino]-3,5-dinitro-benzenesulfonic acid

Systemtic Name: 2-[4-(2-chloroethylsulfanyl)butanoylamino]-3,5-dinitro-benzenesulfonic acid Openeye Name: 2-[4-(2-chloroethylsulfanyl)butanoylamino]-3,5-dinitro-benzenesulfonic acid CAS Name: 2-[[4-(2-chloroethylthio)-1-oxobutyl]amino]-3,5-dinitrobenzenesulfonic acid IUPAC Name: 2-[4-(2-chloroethylsulfanyl)butanoylamino]-3,5-dinitrobenzenesulfonic acid Traditional Name: 2-[4-(2-chloroethylthio)butanoylamino]-3,5-dinitro-besylic acid Formula: C12H14ClN3O8S2 MolecularWeight: 427.83786

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C12H14ClN3O8S2/c13-3-5-25-4-1-2-11(17)14-12-9(16(20)21)6-8(15(18)19)7-10(12)26(22,23)24/h6-7H,1-5H2,(H,14,17)(H,22,23,24)