1PS
- Molecular formula
- C8 H11 N O3 S
- Molecular weight (g/mol)
- 201.25
- Classification
- LIKELY_SYNTHETIC
Related PDB structures · 1
Names & identifiers
- IUPAC name
- 3-PYRIDINIUM-1-YLPROPANE-1-SULFONATE
- SMILES
- c1cc[n+](cc1)CCCS(=O)(=O)[O-]
- Isomeric SMILES
- c1cc[n+](cc1)CCCS(=O)(=O)[O-]
- InChI
- InChI=1S/C8H11NO3S/c10-13(11,12)8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2
- InChIKey
- REEBJQTUIJTGAL-UHFFFAOYSA-N
- CAS
- 1547-17-7
Chemical & physical properties
- HBA
- 3
- HBD
- 0
- TPSA (Ų)
- 61.08
- cLogP
- -0.09
- Chiral atoms
- 0
- Molar refractivity
- 45.82
- Rings
- 1
- Aromatic rings
- 1
- Fraction Csp³
- 0.38
- Formal charge
- 0
Calculated properties
QED0.505
NPScore-0.106112851
SAScore7.533279488