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Molecule
Sodium 1-Pentanesulfonate Hydrate (1:1:1)
CAS: 207605-40-1 · C5H14NaO4S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 207605-40-1
- Molecular Formula
- C5H14NaO4S
- Molecular Mass
- 193.22 g/mol
Identifiers
CAS Registry Number
207605-40-1
SMILES
CCCCCS(=O)(=O)O.O.[Na]
InChI Key
YIPQMWQDUUCXLX-UHFFFAOYSA-N
InChI
InChI=1S/C5H12O3S.Na.H2O/c1-2-3-4-5-9(6,7)8;;/h2-5H2,1H3,(H,6,7,8);;1H2
Names and Synonyms
- Sodium 1-Pentanesulfonate Hydrate (1:1:1) Synonym
- 1-Pentanesulfonic acid, sodium salt, hydrate (1:1:1) Synonym
- 1-Pentanesulfonic acid, sodium salt, monohydrate Synonym
- Sodium 1-pentanesulfonate hydrate (1:1:1) Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 193.22 g/mol | CAS Common Chemistry |
| 194.221 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=S(=O)(O)CCCCC.O | CAS Common Chemistry |
| InChI | InChI=1S/C5H12O3S.Na.H2O/c1-2-3-4-5-9(6,7)8;;/h2-5H2,1H3,(H,6,7,8);;1H2 | CAS Common Chemistry |
| InChI Key | InChIKey=YIPQMWQDUUCXLX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Sodium 1-pentanesulfonate hydrate (1:1:1) | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 85.87 Ų | RDKit |
| LogP | -0.14109999999999995 | RDKit |
| -0.1411 | RDKit | |
| Molar Refractivity | 45.30840000000002 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 193.051049208 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 = 193.22 g/mol. Edit any field — others recompute live.
