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Molecule
1-Hexanesulfonic Acid, Sodium Salt, Hydrate (1:1:1)
CAS: 207300-91-2 · C6H16NaO4S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 207300-91-2
- Molecular Formula
- C6H16NaO4S
- Molecular Mass
- 207.25 g/mol
Identifiers
CAS Registry Number
207300-91-2
SMILES
CCCCCCS(=O)(=O)O.O.[Na]
InChI Key
DZRMSCOMGGNXSC-UHFFFAOYSA-N
InChI
InChI=1S/C6H14O3S.Na.H2O/c1-2-3-4-5-6-10(7,8)9;;/h2-6H2,1H3,(H,7,8,9);;1H2
Names and Synonyms
- 1-Hexanesulfonic Acid, Sodium Salt, Hydrate (1:1:1) Synonym
- 1-Hexanesulfonic acid, sodium salt, hydrate (1:1:1) Synonym
- 1-Hexanesulfonic acid, sodium salt, monohydrate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 207.25 g/mol | CAS Common Chemistry |
| 207.24699999999999 g/mol | RDKit | |
| 207.247 g/mol | RDKit | |
| 208.248 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=S(=O)(O)CCCCCC.O | CAS Common Chemistry |
| InChI | InChI=1S/C6H14O3S.Na.H2O/c1-2-3-4-5-6-10(7,8)9;;/h2-6H2,1H3,(H,7,8,9);;1H2 | CAS Common Chemistry |
| InChI Key | InChIKey=DZRMSCOMGGNXSC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Hexanesulfonic acid, sodium salt, hydrate (1:1:1) | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 85.87 Ų | RDKit |
| LogP | 0.24899999999999994 | RDKit |
| 0.249 | RDKit | |
| Molar Refractivity | 49.92540000000003 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 207.066699272 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 = 207.25 g/mol. Edit any field — others recompute live.
