Back to Search
Molecule
2-Propyne-1-Sulfonic Acid, Sodium Salt (1:1)
CAS: 55947-46-1 · C3H4NaO3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 55947-46-1
- Molecular Formula
- C3H4NaO3S
- Molecular Mass
- 143.12 g/mol
Identifiers
CAS Registry Number
55947-46-1
SMILES
C#CCS(=O)(=O)O.[Na]
InChI Key
IRJHRRSZWWXNJL-UHFFFAOYSA-N
InChI
InChI=1S/C3H4O3S.Na/c1-2-3-7(4,5)6;/h1H,3H2,(H,4,5,6);
Names and Synonyms
- 2-Propyne-1-Sulfonic Acid, Sodium Salt (1:1) Synonym
- 2-Propyne-1-sulfonic acid, sodium salt (1:1) Synonym
- 2-Propyne-1-sulfonic acid, sodium salt Synonym
- Sodium 2-propyne-1-sulfonate Synonym
- Sodium propargylsulfonate Synonym
- Sodium propynesulfonate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 143.12 g/mol | CAS Common Chemistry |
| 143.11899999999997 g/mol | RDKit | |
| 143.119 g/mol | RDKit | |
| 144.12 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=S(=O)(O)CC#C | CAS Common Chemistry |
| InChI | InChI=1S/C3H4O3S.Na/c1-2-3-7(4,5)6;/h1H,3H2,(H,4,5,6); | CAS Common Chemistry |
| InChI Key | InChIKey=IRJHRRSZWWXNJL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 220 °C (decomp) @ Solvent: Methanol | CAS Common Chemistry |
| Name | 2-Propyne-1-sulfonic 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 | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 54.370000000000005 Ų | RDKit |
| 54.37 Ų | RDKit | |
| LogP | -0.8734 | RDKit |
| Molar Refractivity | 31.00259999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 142.977884268 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 143.12 g/mol. Edit any field — others recompute live.
