3-(4-sulfophenyl)butanoate

Properties Image MNX_ID MNXM148642 reference metacycM:CPD-16865 formula C10H10O5S global charge -2 mol weight 242.252 InChIKey MRXFSOHFNUZITK-UHFFFAOYSA-L InChI InChI=1S/C10H12O5S/c1-7(6-10(11)12)8-2-4-9(5-3-8)16(13,14)15/h2-5,7H,6H2,1H3,(H,11,12)(H,13,14,15)/p-2 SMILES CC(CC(=O)[O-])C1=CC=C(S(=O)(=O)[O-])C=C1 MNX internals InChI (mnx) InChI=1/C10H12O5S/c1-7(6-10(11)12)8-2-4-9(5-3-8)16(13,14)15/h2-5,7H,6H2,1H3,(H,11,12)(H,13,14,15)/t7? SMILES (mnx) [CH3:1][CH:7]([CH2:6][C:10](=[O:11])[OH:12])[C:8]1=[CH:3][CH:5]=[C:9]([S:16]([OH:13])(=[O:14])=[O:15])[CH:4]=[CH:2]1

Parent-child relations graph

Occurences in reactions #reac in my sandbox 0 in MNXref (generic) 1 in models (compartimentalized) 0