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Molecule
3-(1-Pyridinio)-1-Propanesulfonate
CAS: 15471-17-7 · C8H11NO3S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 15471-17-7
- Molecular Formula
- C8H11NO3S
- Molecular Mass
- 201.25 g/mol
Identifiers
CAS Registry Number
15471-17-7
SMILES
O=S(=O)([O-])CCC[n+]1ccccc1
InChI Key
REEBJQTUIJTGAL-UHFFFAOYSA-N
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
Names and Synonyms
- 3-(1-Pyridinio)-1-Propanesulfonate Synonym
- Pyridinium, 1-(3-sulfopropyl)-, inner salt Synonym
- Pyridinium, 1-(3-sulfopropyl)-, hydroxide, inner salt Synonym
- 1-(3-Sulfopropyl)pyridinium hydroxide, inner salt Synonym
- N-Propylpyridinesulfonic acid betaine Synonym
- 1-Pyridiniumpropane-3-sulfonate Synonym
- 1-(3-Sulfopropyl)pyridinium betaine Synonym
- NDSB 201 Synonym
- PPS Synonym
- 3-(1-Pyridinio)-1-propanesulfonate Synonym
- 3-Pyridin-1-ium-1-ylpropane-1-sulfonate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 201.25 g/mol | CAS Common Chemistry |
| 201.247 g/mol | RDKit | |
| 201.24 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)([O-])CCC[N+]=1C=CC=CC1 | CAS Common Chemistry |
| 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 | CAS Common Chemistry |
| InChI Key | InChIKey=REEBJQTUIJTGAL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 272-274 °C | CAS Common Chemistry |
| Name | 3-(1-Pyridinio)-1-propanesulfonate | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 61.080000000000005 Ų | RDKit |
| 61.08 Ų | RDKit | |
| LogP | -0.09060000000000001 | RDKit |
| -0.0906 | RDKit | |
| Molar Refractivity | 45.81820000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.375 | RDKit |
| 0.38 | chempirical lib | |
| Exact Mass | 201.045964212 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 201.25 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H11NO3S.
