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Molecule
Sodium Heptanesulfonate
CAS: 22767-50-6 · C7H16NaO3S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 22767-50-6
- Molecular Formula
- C7H16NaO3S
- Molecular Mass
- 203.26 g/mol
Identifiers
CAS Registry Number
22767-50-6
SMILES
CCCCCCCS(=O)(=O)O.[Na]
InChI Key
GVBFBKODLPVQOA-UHFFFAOYSA-N
InChI
InChI=1S/C7H16O3S.Na/c1-2-3-4-5-6-7-11(8,9)10;/h2-7H2,1H3,(H,8,9,10);
Names and Synonyms
- Sodium Heptanesulfonate Common Name
- 1-Heptanesulfonic acid, sodium salt (1:1) Synonym
- 1-Heptanesulfonic acid, sodium salt Synonym
- Heptylsulfonic acid sodium salt Synonym
- Sodium heptanesulfonate Synonym
- Sodium n-heptylsulfonate Synonym
- Sodium 1-heptanesulfonate Synonym
- Sodium heptylsulfonate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 203.26 g/mol | CAS Common Chemistry |
| 203.25900000000001 g/mol | RDKit | |
| 203.259 g/mol | RDKit | |
| 204.26 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=S(=O)(O)CCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C7H16O3S.Na/c1-2-3-4-5-6-7-11(8,9)10;/h2-7H2,1H3,(H,8,9,10); | CAS Common Chemistry |
| InChI Key | InChIKey=GVBFBKODLPVQOA-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Sodium heptanesulfonate | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 54.370000000000005 Ų | RDKit |
| 54.37 Ų | RDKit | |
| LogP | 1.4638000000000002 | RDKit |
| 1.4638 | RDKit | |
| Molar Refractivity | 50.92860000000003 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 203.071784652 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 = 203.26 g/mol. Edit any field — others recompute live.
