Molecule ID: 3110

IUPAC Name: [(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylamino]methanesulfonate

Description: The molecule is an organosulfonate oxoanion resulting from the removal of a proton from the sulfonic acid group of metamizole. It is a conjugate base of a metamizole.

SMILES: Cc1c(N(C)CS(=O)(=O)[O-])c(=O)n(-c2ccccc2)n1C

SELFIES: [C][C][=C][Branch1][=C][N][Branch1][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][Ring1][C]

InChI: InChI=1S/C13H17N3O4S/c1-10-12(14(2)9-21(18,19)20)13(17)16(15(10)3)11-7-5-4-6-8-11/h4-8H,9H2,1-3H3,(H,18,19,20)/p-1

Molecular Properties:
- Polar Surface Area: 92.4 Ų
- LogP: -0.1