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Molecule
Dss (Nmr Standard)
CAS: 2039-96-5 · C6H16NaO3SSi
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2039-96-5
- Molecular Formula
- C6H16NaO3SSi
- Molecular Mass
- 219.33 g/mol
Identifiers
CAS Registry Number
2039-96-5
SMILES
C[Si](C)(C)CCCS(=O)(=O)O.[Na]
InChI Key
QLIVWVYKSOCMTN-UHFFFAOYSA-N
InChI
InChI=1S/C6H16O3SSi.Na/c1-11(2,3)6-4-5-10(7,8)9;/h4-6H2,1-3H3,(H,7,8,9);
Names and Synonyms
- Dss (Nmr Standard) Synonym
- 1-Propanesulfonic acid, 3-(trimethylsilyl)-, sodium salt (1:1) Synonym
- 1-Propanesulfonic acid, 3-(trimethylsilyl)-, sodium salt Synonym
- Sodium 4,4-dimethyl-4-silapentane-1-sulfonate Synonym
- Sodium 2,2-dimethyl-2-silapentane-5-sulfonate Synonym
- Sodium 2,2′-dimethyl-2-silapentane-5-sulfonate Synonym
- Sodium 3-sulfopropyltrimethylsilane Synonym
- Sodium 3-(trimethylsilyl)propane sulfonate Synonym
- Sodium 4,4-dimethyl-4-silapentanesulfonate Synonym
- 3-Trimethylsilyl-1-propanesulfonic acid sodium salt Synonym
- Sodium 3-(trimethylsilyl)-1-propanesulfonate Synonym
- 2,2-Dimethyl-2-silapentane-5-sulfonic acid sodium salt Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 219.33 g/mol | CAS Common Chemistry |
| 219.334 g/mol | RDKit | |
| 220.335 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/DSS_(NMR_standard) | CAS Common Chemistry |
| Canonical SMILES | [Na].O=S(=O)(O)CCC[Si](C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H16O3SSi.Na/c1-11(2,3)6-4-5-10(7,8)9;/h4-6H2,1-3H3,(H,7,8,9); | CAS Common Chemistry |
| InChI Key | InChIKey=QLIVWVYKSOCMTN-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Sodium 3-(trimethylsilyl)-1-propanesulfonate | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 54.370000000000005 Ų | RDKit |
| 54.37 Ų | RDKit | |
| LogP | 1.2217 | RDKit |
| Molar Refractivity | 54.93960000000003 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 219.04871118199998 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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 = 219.33 g/mol. Edit any field — others recompute live.
