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Molecule
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 Mass
- 175.20 g/mol
Identifiers
CAS Registry Number
22767-49-3
SMILES
CCCCCS(=O)(=O)O.[Na]
InChI Key
JKCNXKXYMRTCQZ-UHFFFAOYSA-N
InChI
InChI=1S/C5H12O3S.Na/c1-2-3-4-5-9(6,7)8;/h2-5H2,1H3,(H,6,7,8);
Names and Synonyms
- Sodium Pentanesulfonate Common Name
- 1-Pentanesulfonic acid, sodium salt (1:1) Synonym
- 1-Pentanesulfonic acid, sodium salt Synonym
- Pentylsulfonic acid sodium salt Synonym
- Sodium pentane-1-sulfonate Synonym
- Sodium pentylsulfonate Synonym
- Sodium pentanesulfonate Synonym
- Sodium n-pentylsulfonate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 175.20 g/mol | CAS Common Chemistry |
| 175.205 g/mol | RDKit | |
| 176.206 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=S(=O)(O)CCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C5H12O3S.Na/c1-2-3-4-5-9(6,7)8;/h2-5H2,1H3,(H,6,7,8); | CAS Common Chemistry |
| InChI Key | InChIKey=JKCNXKXYMRTCQZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Sodium pentanesulfonate | CAS Common Chemistry |
| Heavy Atom Count | 10 | 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 | 0.6836 | RDKit |
| Molar Refractivity | 41.69460000000001 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 175.040484524 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 = 175.20 g/mol. Edit any field — others recompute live.
