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Sodium 1-Pentanesulfonate Hydrate (1:1:1)
CAS: 207605-40-1 | C5H14NaO4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
207605-40-1
Molecular Formula:
C5H14NaO4S
Molecular Mass:
193.22 g/mol
Names and Synonyms:
Sodium 1-Pentanesulfonate Hydrate (1:1:1)
1-Pentanesulfonic acid, sodium salt, hydrate (1:1:1)
1-Pentanesulfonic acid, sodium salt, monohydrate
Sodium 1-pentanesulfonate hydrate (1:1:1)
Identifiers:
SMILES:
CCCCCS(=O)(=O)O.O.[Na]
InChI:
InChI=1S/C5H12O3S.Na.H2O/c1-2-3-4-5-9(6,7)8;;/h2-5H2,1H3,(H,6,7,8);;1H2
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 193.22 g/mol | CAS Common Chemistry |
| 193.051049208 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 45.30840000000002 | RDKit |
