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Molecule
1-Propanesulfonic Acid, 3-(2-Propyn-1-Yloxy)-, Sodium Salt (1:1)
CAS: 30290-53-0 · C6H10NaO4S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 30290-53-0
- Molecular Formula
- C6H10NaO4S
- Molecular Mass
- 201.20 g/mol
Identifiers
CAS Registry Number
30290-53-0
SMILES
C#CCOCCCS(=O)(=O)O.[Na]
InChI Key
PDEFUJXZIDODKM-UHFFFAOYSA-N
InChI
InChI=1S/C6H10O4S.Na/c1-2-4-10-5-3-6-11(7,8)9;/h1H,3-6H2,(H,7,8,9);
Names and Synonyms
- 1-Propanesulfonic Acid, 3-(2-Propyn-1-Yloxy)-, Sodium Salt (1:1) Synonym
- 1-Propanesulfonic acid, 3-(2-propyn-1-yloxy)-, sodium salt (1:1) Synonym
- 1-Propanesulfonic acid, 3-(2-propynyloxy)-, sodium salt Synonym
- Sodium 2-hydroxy-3-(2-propynyloxy)-1-propanesulfonate Synonym
- Sodium 3-propargyloxypropylsulfonate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 201.20 g/mol | CAS Common Chemistry |
| 201.199 g/mol | RDKit | |
| 202.2 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=S(=O)(O)CCCOCC#C | CAS Common Chemistry |
| InChI | InChI=1S/C6H10O4S.Na/c1-2-4-10-5-3-6-11(7,8)9;/h1H,3-6H2,(H,7,8,9); | CAS Common Chemistry |
| InChI Key | InChIKey=PDEFUJXZIDODKM-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Propanesulfonic acid, 3-(2-propyn-1-yloxy)-, sodium salt (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 63.60000000000001 Ų | RDKit |
| 63.6 Ų | RDKit | |
| LogP | -0.46669999999999995 | RDKit |
| -0.4667 | RDKit | |
| Molar Refractivity | 46.438600000000015 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 201.01974908 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
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MW = 201.20 g/mol. Edit any field — others recompute live.
