Molecule ID: 86290104

IUPAC Name: 2-[N-(2-methoxyethyl)-2,6-dimethylanilino]-2-oxoethanesulfonic acid

Description: The molecule is an organosulfonic acid that is 2-oxoethanesulfonic acid substituted by a (2,6-dimethylphenyl)(2-methoxyethyl)amino group at position 2. It is a metabolite of the herbicide dimethachlor. It has a role as a marine xenobiotic metabolite. It is an aromatic amide, an ether and an organosulfonic acid.

SMILES: COCCN(C(=O)CS(=O)(=O)O)c1c(C)cccc1C

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

InChI: InChI=1S/C13H19NO5S/c1-10-5-4-6-11(2)13(10)14(7-8-19-3)12(15)9-20(16,17)18/h4-6H,7-9H2,1-3H3,(H,16,17,18)

Molecular Properties:
- Polar Surface Area: 92.3 Ų
- LogP: 0.8