methyl 4-butyl-3-methylsulfonyl-2-nitro-benzoate

Systemtic Name: methyl 4-butyl-3-methylsulfonyl-2-nitro-benzoate Openeye Name: methyl 4-butyl-3-methylsulfonyl-2-nitro-benzoate CAS Name: 4-butyl-3-methylsulfonyl-2-nitrobenzoic acid methyl ester IUPAC Name: methyl 4-butyl-3-methylsulfonyl-2-nitrobenzoate Traditional Name: 4-butyl-3-mesyl-2-nitro-benzoic acid methyl ester Formula: C13H17NO6S MolecularWeight: 315.34218

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC1=C(C(=C(C=C1)C(=O)OC)[N+](=O)[O-])S(=O)(=O)C

Isomeric SMILES

CCCCC1=C(C(=C(C=C1)C(=O)OC)[N+](=O)[O-])S(=O)(=O)C

InChI

InChI=1S/C13H17NO6S/c1-4-5-6-9-7-8-10(13(15)20-2)11(14(16)17)12(9)21(3,18)19/h7-8H,4-6H2,1-3H3