Molecule ID: 86289121

IUPAC Name: [(2S,3S,4S)-3,4,5-trihydroxy-5-(phosphonatooxymethyl)oxolan-2-yl]methanesulfonate

Description: The molecule is an organophosphate oxoanion that is the trianion of 6-deoxy-6-sulfo-D-fructofuranose 1-phosphate; major species at pH 7.3. It is an organosulfonate oxoanion and an organophosphate oxoanion. It is a conjugate base of a 6-deoxy-6-sulfo-D-fructofuranose 1-phosphate.

SMILES: O=P([O-])([O-])OCC1(O)O[C@H](CS(=O)(=O)[O-])[C@@H](O)[C@@H]1O

SELFIES: [O][=P][Branch1][C][O-1][Branch1][C][O-1][O][C][C][Branch1][C][O][O][C@H1][Branch1][#Branch2][C][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C@@H1][Branch1][C][O][C@@H1][Ring1][N][O]

InChI: InChI=1S/C6H13O11PS/c7-4-3(1-19(13,14)15)17-6(9,5(4)8)2-16-18(10,11)12/h3-5,7-9H,1-2H2,(H2,10,11,12)(H,13,14,15)/p-3/t3-,4-,5+,6?/m1/s1

Molecular Properties:
- Polar Surface Area: 208.0 Ų
- LogP: -5.2