[2-[(4-chloranyl-2,6-dinitro-phenyl)amino]propanoyl-methyl-amino] propane-1-sulfonate

Systemtic Name: [2-[(4-chloranyl-2,6-dinitro-phenyl)amino]propanoyl-methyl-amino] propane-1-sulfonate Openeye Name: [2-(4-chloro-2,6-dinitro-anilino)propanoyl-methyl-amino] propane-1-sulfonate CAS Name: 1-propanesulfonic acid IUPAC Name: [2-(4-chloro-2,6-dinitroanilino)propanoyl-methylamino] propane-1-sulfonate Traditional Name: propane-1-sulfonic acid [2-(4-chloro-2,6-dinitro-anilino)propanoyl-methyl-amino] ester Formula: C13H17ClN4O8S MolecularWeight: 424.81408

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Descriptors Computed from Structure

Canonical SMILES:

CCCS(=O)(=O)ON(C)C(=O)C(C)NC1=C(C=C(C=C1[N+](=O)[O-])Cl)[N+](=O)[O-]

Isomeric SMILES

CCCS(=O)(=O)ON(C)C(=O)C(C)NC1=C(C=C(C=C1[N+](=O)[O-])Cl)[N+](=O)[O-]

InChI

InChI=1S/C13H17ClN4O8S/c1-4-5-27(24,25)26-16(3)13(19)8(2)15-12-10(17(20)21)6-9(14)7-11(12)18(22)23/h6-8,15H,4-5H2,1-3H3