3-[3-[(4-methylphenyl)sulfonyloxymethyl]-6-nitro-2,3-dihydro-1,4-benzodioxin-5-yl]propanoic acid

Systemtic Name: 3-[3-[(4-methylphenyl)sulfonyloxymethyl]-6-nitro-2,3-dihydro-1,4-benzodioxin-5-yl]propanoic acid Openeye Name: 3-[6-nitro-3-(p-tolylsulfonyloxymethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]propanoic acid CAS Name: 3-[3-[(4-methylphenyl)sulfonyloxymethyl]-6-nitro-2,3-dihydro-1,4-benzodioxin-5-yl]propanoic acid IUPAC Name: 3-[3-[(4-methylphenyl)sulfonyloxymethyl]-6-nitro-2,3-dihydro-1,4-benzodioxin-5-yl]propanoic acid Traditional Name: 3-[6-nitro-3-(tosyloxymethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]propionic acid Formula: C19H19NO9S MolecularWeight: 437.42046

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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-])CCC(=O)O

Isomeric SMILES

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

InChI

InChI=1S/C19H19NO9S/c1-12-2-4-14(5-3-12)30(25,26)28-11-13-10-27-17-8-7-16(20(23)24)15(19(17)29-13)6-9-18(21)22/h2-5,7-8,13H,6,9-11H2,1H3,(H,21,22)