3-nitrobutan-2-yl 4-propylbenzenesulfonate

Systemtic Name: 3-nitrobutan-2-yl 4-propylbenzenesulfonate Openeye Name: (1-methyl-2-nitro-propyl) 4-propylbenzenesulfonate CAS Name: 4-propylbenzenesulfonic acid 3-nitrobutan-2-yl ester IUPAC Name: 3-nitrobutan-2-yl 4-propylbenzenesulfonate Traditional Name: 4-propylbenzenesulfonic acid (1-methyl-2-nitro-propyl) ester Formula: C13H19NO5S MolecularWeight: 301.35866

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Descriptors Computed from Structure

Canonical SMILES:

CCCC1=CC=C(C=C1)S(=O)(=O)OC(C)C(C)[N+](=O)[O-]

Isomeric SMILES

CCCC1=CC=C(C=C1)S(=O)(=O)OC(C)C(C)[N+](=O)[O-]

InChI

InChI=1S/C13H19NO5S/c1-4-5-12-6-8-13(9-7-12)20(17,18)19-11(3)10(2)14(15)16/h6-11H,4-5H2,1-3H3