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Sodium Pentanesulfonate
CAS: 22767-49-3 | C5H12NaO3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
22767-49-3
Molecular Formula:
C5H12NaO3S
Molecular Weight:
175.205 g/mol
Names and Synonyms:
Sodium Pentanesulfonate
Sodium n-pentylsulfonate
Sodium pentanesulfonate
Sodium pentylsulfonate
Sodium pentane-1-sulfonate
Pentylsulfonic acid sodium salt
1-Pentanesulfonic acid, sodium salt
1-Pentanesulfonic acid, sodium salt (1:1)
Identifiers:
SMILES:
CCCCCS(=O)(=O)O.[Na]
InChI:
InChI=1S/C5H12O3S.Na/c1-2-3-4-5-9(6,7)8;/h2-5H2,1H3,(H,6,7,8);
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
| Category | Property | Value | Source |
|---|---|---|---|
| Physical Properties | molecular_mass | 175.20 g/mol | Legacy Database |
| cas-canonical-smile | [Na].O=S(=O)(O)CCCCC | Legacy Database | |
| cas-inchi | InChI=1S/C5H12O3S.Na/c1-2-3-4-5-9(6,7)8;/h2-5H2,1H3,(H,6,7,8); | Legacy Database | |
| cas-inchi-key | InChIKey=JKCNXKXYMRTCQZ-UHFFFAOYSA-N | Legacy Database | |
| cas-name | Sodium pentanesulfonate | Legacy Database | |
| LogP | 0.6836 | RDKit | |
| Molecular | Molecular Weight | 175.205 g/mol | RDKit |
| Exact | Exact Molecular Weight | 175.040484524 g/mol | RDKit |
| Heavy | Heavy Atom Count | 10 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit | |
| Rotatable | Rotatable Bonds | 4 count | RDKit |
| Aromatic | Aromatic Ring Count | 0 count | RDKit |
| Topological | Topological Polar Surface Area | 54.370000000000005 Ų | RDKit |
| Molar | Molar Refractivity | 41.69460000000001 | RDKit |
