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

Systemtic Name: 2-[(3R)-3-[(4-methylphenyl)sulfonyloxymethyl]-6-nitro-2,3-dihydro-1,4-benzodioxin-5-yl]ethanoic acid Openeye Name: 2-[(3R)-6-nitro-3-(p-tolylsulfonyloxymethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]acetic acid CAS Name: 2-[(3R)-3-[(4-methylphenyl)sulfonyloxymethyl]-6-nitro-2,3-dihydro-1,4-benzodioxin-5-yl]acetic acid IUPAC Name: 2-[(3R)-3-[(4-methylphenyl)sulfonyloxymethyl]-6-nitro-2,3-dihydro-1,4-benzodioxin-5-yl]acetic acid Traditional Name: 2-[(3R)-6-nitro-3-(tosyloxymethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]acetic acid Formula: C18H17NO9S MolecularWeight: 423.39388

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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-])CC(=O)O

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)OC[C@H]2COC3=C(O2)C(=C(C=C3)[N+](=O)[O-])CC(=O)O

InChI

InChI=1S/C18H17NO9S/c1-11-2-4-13(5-3-11)29(24,25)27-10-12-9-26-16-7-6-15(19(22)23)14(8-17(20)21)18(16)28-12/h2-7,12H,8-10H2,1H3,(H,20,21)/t12-/m1/s1