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Molecule
1-Propanesulfonic Acid, 2,3-Dimercapto-, Sodium Salt, Hydrate (1:1:1)
CAS: 207233-91-8 · C3H10NaO4S3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 207233-91-8
- Molecular Formula
- C3H10NaO4S3
- Molecular Mass
- 229.30 g/mol
Identifiers
CAS Registry Number
207233-91-8
SMILES
O.O=S(=O)(O)CC(S)CS.[Na]
InChI Key
XIIDTTVOHTUJMS-UHFFFAOYSA-N
InChI
InChI=1S/C3H8O3S3.Na.H2O/c4-9(5,6)2-3(8)1-7;;/h3,7-8H,1-2H2,(H,4,5,6);;1H2
Names and Synonyms
- 1-Propanesulfonic Acid, 2,3-Dimercapto-, Sodium Salt, Hydrate (1:1:1) Synonym
- 1-Propanesulfonic acid, 2,3-dimercapto-, sodium salt, hydrate (1:1:1) Synonym
- 1-Propanesulfonic acid, 2,3-dimercapto-, monosodium salt, monohydrate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 229.30 g/mol | CAS Common Chemistry |
| 229.3 g/mol | RDKit | |
| 230.287 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=S(=O)(O)CC(S)CS.O | CAS Common Chemistry |
| InChI | InChI=1S/C3H8O3S3.Na.H2O/c4-9(5,6)2-3(8)1-7;;/h3,7-8H,1-2H2,(H,4,5,6);;1H2 | CAS Common Chemistry |
| InChI Key | InChIKey=XIIDTTVOHTUJMS-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Propanesulfonic acid, 2,3-dimercapto-, sodium salt, hydrate (1:1:1) | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 85.87 Ų | RDKit |
| LogP | -1.1031 | RDKit |
| Molar Refractivity | 52.410400000000024 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 228.96389108 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 = 229.30 g/mol. Edit any field — others recompute live.
