Molecule ID: 16212221

IUPAC Name: 2-oxo-2-(N-propan-2-ylanilino)ethanesulfonic acid

Description: The molecule is an organosulfonic acid that is 2-oxoethanesulfonic acid substituted by a phenyl(propan-2-yl)amino group at position 2. It is a metabolite of the herbicide propachlor. It has a role as a marine xenobiotic metabolite. It is an anilide and an organosulfonic acid.

SMILES: CC(C)N(C(=O)CS(=O)(=O)O)c1ccccc1

SELFIES: [C][C][Branch1][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1]

InChI: InChI=1S/C11H15NO4S/c1-9(2)12(10-6-4-3-5-7-10)11(13)8-17(14,15)16/h3-7,9H,8H2,1-2H3,(H,14,15,16)

Molecular Properties:
- Polar Surface Area: 83.1 Ų
- LogP: 0.5