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Methanesulfinic Acid, Hydroxy-, Monosodium Salt, Dihydrate
CAS: 6035-47-8 | CH8NaO5S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6035-47-8
Molecular Formula:
CH8NaO5S
Molecular Mass:
155.13 g/mol
Names and Synonyms:
Methanesulfinic Acid, Hydroxy-, Monosodium Salt, Dihydrate
Methanesulfinic acid, hydroxy-, monosodium salt, dihydrate
Formaldehyde sodium sulfoxylate dihydrate
Sodium formaldehydesulfoxylate dihydrate
Methanesulfinic acid, hydroxy-, sodium salt, dihydrate
Identifiers:
SMILES:
O.O.O=S(O)CO.[Na]
InChI:
InChI=1S/CH4O3S.Na.2H2O/c2-1-5(3)4;;;/h2H,1H2,(H,3,4);;2*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 | 155.13 g/mol | CAS Common Chemistry |
| 155.127 g/mol | RDKit | |
| 154.999013636 g/mol | RDKit | |
| Canonical SMILES | [Na].O=S(O)CO.O | CAS Common Chemistry |
| InChI | InChI=1S/CH4O3S.Na.2H2O/c2-1-5(3)4;;;/h2H,1H2,(H,3,4);;2*1H2 | CAS Common Chemistry |
| InChI Key | InChIKey=DAYRNFRYENNKCE-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Methanesulfinic acid, hydroxy-, monosodium salt, dihydrate | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 120.53 Ų | RDKit |
| LogP | -2.8722999999999996 | RDKit |
| Molar Refractivity | 30.838599999999996 | RDKit |
