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Molecule
1-(2-Hydroxy-3-Sulfopropyl)Pyridinium Betaine
CAS: 3918-73-8 · C8H11NO4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 3918-73-8
- Molecular Formula
- C8H11NO4S
- Molecular Mass
- 217.25 g/mol
Identifiers
CAS Registry Number
3918-73-8
SMILES
O=S(=O)([O-])CC(O)C[n+]1ccccc1
InChI Key
RJPRZHQPROLZRW-UHFFFAOYSA-N
InChI
InChI=1S/C8H11NO4S/c10-8(7-14(11,12)13)6-9-4-2-1-3-5-9/h1-5,8,10H,6-7H2
Names and Synonyms
- 1-(2-Hydroxy-3-Sulfopropyl)Pyridinium Betaine Synonym
- Pyridinium, 1-(2-hydroxy-3-sulfopropyl)-, inner salt Synonym
- Pyridinium, 1-(2-hydroxy-3-sulfopropyl)-, hydroxide, inner salt Synonym
- 1-(2-Hydroxy-3-sulfopropyl)pyridinium hydroxide, inner salt Synonym
- Quats 6.2 Synonym
- 1-(2-Hydroxy-3-sulfopropyl)pyridinium betaine Synonym
- Pyridinium-N-(2-hydroxy)propane-3-sulfonic acid Synonym
- 1-(2-Hydroxy-3-sulfonatopropyl)pyridin-1-ium Synonym
- 2-Hydroxy-3-pyridin-1-ium-1-ylpropane-1-sulfonate Synonym
- 2-Hydroxy-3-(pyridin-1-ium-1-yl)propane-1-sulfonate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 217.25 g/mol | CAS Common Chemistry |
| 217.246 g/mol | RDKit | |
| 217.239 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)([O-])CC(O)C[N+]=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H11NO4S/c10-8(7-14(11,12)13)6-9-4-2-1-3-5-9/h1-5,8,10H,6-7H2 | CAS Common Chemistry |
| InChI Key | InChIKey=RJPRZHQPROLZRW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-(2-Hydroxy-3-sulfopropyl)pyridinium betaine | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 81.31 Ų | RDKit |
| LogP | -1.1197999999999997 | RDKit |
| -1.1198 | RDKit | |
| Molar Refractivity | 47.20800000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.375 | RDKit |
| 0.38 | chempirical lib | |
| Exact Mass | 217.040878832 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| 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.
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MW = 217.25 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H11NO4S.
