3-[(4-methylphenyl)sulfonyloxymethyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid

Systemtic Name: 3-[(4-methylphenyl)sulfonyloxymethyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid Openeye Name: 6-nitro-3-(p-tolylsulfonyloxymethyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid CAS Name: 3-[(4-methylphenyl)sulfonyloxymethyl]-6-nitro-2,3-dihydro-1,4-benzodioxin-5-carboxylic acid IUPAC Name: 3-[(4-methylphenyl)sulfonyloxymethyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid Traditional Name: 6-nitro-3-(tosyloxymethyl)-2,3-dihydro-1,4-benzodioxin-5-carboxylic acid Formula: C17H15NO9S MolecularWeight: 409.3673

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)OCC2COC3=C(O2)C(=C(C=C3)[N+](=O)[O-])C(=O)O

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)OCC2COC3=C(O2)C(=C(C=C3)[N+](=O)[O-])C(=O)O

InChI

InChI=1S/C17H15NO9S/c1-10-2-4-12(5-3-10)28(23,24)26-9-11-8-25-14-7-6-13(18(21)22)15(17(19)20)16(14)27-11/h2-7,11H,8-9H2,1H3,(H,19,20)