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Molecule
1-Propanesulfonic Acid, Sodium Salt (1:1)
CAS: 14533-63-2 · C3H8NaO3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 14533-63-2
- Molecular Formula
- C3H8NaO3S
- Molecular Mass
- 147.15 g/mol
Identifiers
CAS Registry Number
14533-63-2
SMILES
CCCS(=O)(=O)O.[Na]
InChI Key
MQVMJSWYKLYFIG-UHFFFAOYSA-N
InChI
InChI=1S/C3H8O3S.Na/c1-2-3-7(4,5)6;/h2-3H2,1H3,(H,4,5,6);
Names and Synonyms
- 1-Propanesulfonic Acid, Sodium Salt (1:1) Synonym
- 1-Propanesulfonic acid, sodium salt (1:1) Synonym
- 1-Propanesulfonic acid, sodium salt Synonym
- Propylsulfonic acid sodium salt Synonym
- Sodium 1-propanesulfonate Synonym
- Sodium n-propylsulfonate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 147.15 g/mol | CAS Common Chemistry |
| 147.15099999999998 g/mol | RDKit | |
| 147.151 g/mol | RDKit | |
| 148.152 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=S(=O)(O)CCC | CAS Common Chemistry |
| InChI | InChI=1S/C3H8O3S.Na/c1-2-3-7(4,5)6;/h2-3H2,1H3,(H,4,5,6); | CAS Common Chemistry |
| InChI Key | InChIKey=MQVMJSWYKLYFIG-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Propanesulfonic acid, sodium salt (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 54.370000000000005 Ų | RDKit |
| 54.37 Ų | RDKit | |
| LogP | -0.09659999999999985 | RDKit |
| -0.0966 | RDKit | |
| Molar Refractivity | 32.46059999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 147.009184396 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
External Resources
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MW = 147.15 g/mol. Edit any field — others recompute live.
