2-(2-chloroethylsulfanyl)ethyl-bis(2-hydroxyethyl)sulfanium; 2,4,6-trinitrobenzenesulfonate

Systemtic Name: 2-(2-chloroethylsulfanyl)ethyl-bis(2-hydroxyethyl)sulfanium; 2,4,6-trinitrobenzenesulfonate Openeye Name: 2-(2-chloroethylsulfanyl)ethyl-bis(2-hydroxyethyl)sulfonium; 2,4,6-trinitrobenzenesulfonate CAS Name: 2-(2-chloroethylthio)ethyl-bis(2-hydroxyethyl)sulfonium; 2,4,6-trinitrobenzenesulfonate IUPAC Name: 2-(2-chloroethylsulfanyl)ethyl-bis(2-hydroxyethyl)sulfanium; 2,4,6-trinitrobenzenesulfonate Traditional Name: 2-(2-chloroethylthio)ethyl-bis(2-hydroxyethyl)sulfonium; 2,4,6-trinitrobesylate Formula: C14H20ClN3O11S3 MolecularWeight: 537.9701

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C8H18ClO2S2.C6H3N3O9S/c9-1-4-12-5-8-13(6-2-10)7-3-11;10-7(11)3-1-4(8(12)13)6(19(16,17)18)5(2-3)9(14)15/h10-11H,1-8H2;1-2H,(H,16,17,18)/q+1;/p-1