Benfuresate

Properties Image MNX_ID MNXM43445 reference chebi:81756 formula C12H16O4S global charge 0 mol weight 256.323 InChIKey QGQSRQPXXMTJCM-UHFFFAOYSA-N InChI InChI=1S/C12H16O4S/c1-4-17(13,14)16-9-5-6-11-10(7-9)12(2,3)8-15-11/h5-7H,4,8H2,1-3H3 SMILES CCS(=O)(=O)OC1=CC=C2OCC(C)(C)C2=C1 MNX internals InChI (mnx) InChI=1/C12H16O4S/c1-4-17(13,14)16-9-5-6-11-10(7-9)12(2,3)8-15-11/h5-7H,4,8H2,1-3H3 SMILES (mnx) [CH3:1][CH2:4][S:17](=[O:13])(=[O:14])[O:16][C:9]1=[CH:7][C:10]2=[C:11]([CH:6]=[CH:5]1)[O:15][CH2:8][C:12]2([CH3:2])[CH3:3]

Parent-child relations graph

Occurences in reactions #reac in my sandbox 0 in MNXref (generic) 0 in models (compartimentalized) 0