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Molecule
1-Propanesulfonic Acid, 2-Hydroxy-3-(2-Propen-1-Yloxy)-, Sodium Salt (1:1)
CAS: 52556-42-0 · C6H12NaO5S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 52556-42-0
- Molecular Formula
- C6H12NaO5S
- Molecular Mass
- 219.21 g/mol
Identifiers
CAS Registry Number
52556-42-0
SMILES
C=CCOCC(O)CS(=O)(=O)O.[Na]
InChI Key
KKNSFTKNGNSIBW-UHFFFAOYSA-N
InChI
InChI=1S/C6H12O5S.Na/c1-2-3-11-4-6(7)5-12(8,9)10;/h2,6-7H,1,3-5H2,(H,8,9,10);
Names and Synonyms
- 1-Propanesulfonic Acid, 2-Hydroxy-3-(2-Propen-1-Yloxy)-, Sodium Salt (1:1) Synonym
- 1-Propanesulfonic acid, 2-hydroxy-3-(2-propen-1-yloxy)-, sodium salt (1:1) Synonym
- 1-Propanesulfonic acid, 2-hydroxy-3-(2-propenyloxy)-, monosodium salt Synonym
- Sodium 3-allyloxy-2-hydroxy-1-propanesulfonate Synonym
- Sipomer COPS 1 Synonym
- COPS 1 Synonym
- COPS-I Synonym
- Cops I Synonym
- UCAN 1 Synonym
- AHPS Synonym
- Sipomer COPS-I Synonym
- 3-Allyloxy-2-hydroxy-1-propanesulfonic acid sodium salt Synonym
- Hanerchem HAPS Synonym
- SAHS Synonym
- UCAN 8088 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 219.21 g/mol | CAS Common Chemistry |
| 219.214 g/mol | RDKit | |
| 220.215 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=S(=O)(O)CC(O)COCC=C | CAS Common Chemistry |
| InChI | InChI=1S/C6H12O5S.Na/c1-2-3-11-4-6(7)5-12(8,9)10;/h2,6-7H,1,3-5H2,(H,8,9,10); | CAS Common Chemistry |
| InChI Key | InChIKey=KKNSFTKNGNSIBW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Propanesulfonic acid, 2-hydroxy-3-(2-propen-1-yloxy)-, sodium salt (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 83.83 Ų | RDKit |
| LogP | -0.9430999999999992 | RDKit |
| -0.9431 | RDKit | |
| Molar Refractivity | 49.19240000000002 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 219.030313764 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
140
120
100
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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.
External Resources
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MW = 219.21 g/mol. Edit any field — others recompute live.
