Basic information
- Standard SMILES
O=S(=O)([O-])C(F)(F)F.OCc1cc[n+](CCS)cc1- InChIKey
XZNLLKQCCSKOAN-UHFFFAOYSA-N- Molecular formula
- C9H12F3NO4S2
- Average molar mass
- 319.3 g/mol
- Monoisotopic mass
- 319.0159847
Names & identifiers
- Preferred name
- 4-Hydroxymethyl-1-(2-mercaptoethyl)pyridinium trifluoromethanesulfonate
- IUPAC
- [1-(2-sulfanylethyl)pyridin-1-ium-4-yl]methanol;trifluoromethanesulfonate
Names & synonyms
4-Hydroxymethyl-1-(2-mercaptoethyl)pyridinium trifluoromethanesulfonateSCHEMBL10746242
Database identifiers
- PubChem CID
- 20159211
Properties
Computed structural properties
- Topological polar surface area
- 90.7 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 3
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 247
Related reactions
2 records
Compound notes
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