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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
Names and Synonyms:
3-(1-Pyridinio)-1-Propanesulfonate
Pyridinium, 1-(3-sulfopropyl)-, inner salt
Pyridinium, 1-(3-sulfopropyl)-, hydroxide, inner salt
1-(3-Sulfopropyl)pyridinium hydroxide, inner salt
N-Propylpyridinesulfonic acid betaine
1-Pyridiniumpropane-3-sulfonate
1-(3-Sulfopropyl)pyridinium betaine
NDSB 201
PPS
3-(1-Pyridinio)-1-propanesulfonate
3-Pyridin-1-ium-1-ylpropane-1-sulfonate
Identifiers:
SMILES:
O=S(=O)([O-])CCC[n+]1ccccc1
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
Key Properties
Melting Point
272-274 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 201.25 g/mol | CAS Common Chemistry |
| 201.247 g/mol | RDKit | |
| 201.045964212 g/mol | RDKit | |
| 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 |
| LogP | -0.09060000000000001 | RDKit |
| Molar Refractivity | 45.81820000000003 | RDKit |
