Basic information
- CAS
4727-51-9- Standard SMILES
O=S(=O)([O-])CCC[n+]1cccc2ccccc21- InChIKey
CBTVLEZOOQHSOC-UHFFFAOYSA-N- Molecular formula
- C12H13NO3S
- Average molar mass
- 251.3 g/mol
- Monoisotopic mass
- 251.06161445
Names & identifiers
- Preferred name
- 1-(3-Sulphonatopropyl)quinolinium
- IUPAC
- 3-quinolin-1-ium-1-ylpropane-1-sulfonate
- English name
- 1-(3-sulphonatopropyl)quinolinium
- Molecular formula
- C12H13NO3S
- Molecular weight
- 251.30152
Names & synonyms
1-(3-Sulphonatopropyl)quinolinium4727-51-9EINECS 225-225-3DTXSID20197082CBTVLEZOOQHSOC-UHFFFAOYSA-NNS000443303-(Quinolin-1-ium-1-yl)propane-1-sulfonate1-(3-Sulfonatopropyl)quinolinium3-(Quinolinium-1-yl)propane-1-sulfonate3-(Quinoline-1-ium)-1-ylpropane-1-sulfonate3-[(Quinoline-1-ium)-1-yl]propane-1-sulfonate3-(Quinolinium-1-yl)propane-1-sulfonic acid anion
Database identifiers
- CAS
4727-51-9- PubChem CID
- 78459
- DTXSID
DTXSID20197082- EC Number
- 225-225-3
- Nikkaji
- J262.411G
Properties
Computed structural properties
- XLogP
- 0.6
- Topological polar surface area
- 69.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 323
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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