Molecule ID: 590774

IUPAC Name: (3,3-dimethyl-2-oxo-1-benzofuran-5-yl) methanesulfonate

Description: The molecule is a methanesulfonate ester that is methanesulfonic acid in which the hydrogen of the hydroxy group has been replaced by a 3,3-dimethyl-2-oxo-2,3-dihydro-1-benzofuran-5-yl group. It is a metabolite of the herbicide ethofumesate. It has a role as a marine xenobiotic metabolite. It is a methanesulfonate ester, a member of 1-benzofurans and a gamma-lactone.

SMILES: CC1(C)C(=O)Oc2ccc(OS(C)(=O)=O)cc21

SELFIES: [C][C][Branch1][C][C][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][#Branch2][O][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][O][Ring1][S]

InChI: InChI=1S/C11H12O5S/c1-11(2)8-6-7(16-17(3,13)14)4-5-9(8)15-10(11)12/h4-6H,1-3H3

Molecular Properties:
- Polar Surface Area: 78.0 Ų
- LogP: 1.8