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Molecule
Methanesulfinic Acid, Hydroxy-, Monosodium Salt, Dihydrate
CAS: 6035-47-8 · CH8NaO5S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6035-47-8
- Molecular Formula
- CH8NaO5S
- Molecular Mass
- 155.13 g/mol
Identifiers
CAS Registry Number
6035-47-8
SMILES
O.O.O=S(O)CO.[Na]
InChI Key
DAYRNFRYENNKCE-UHFFFAOYSA-N
InChI
InChI=1S/CH4O3S.Na.2H2O/c2-1-5(3)4;;;/h2H,1H2,(H,3,4);;2*1H2
Names and Synonyms
- Methanesulfinic Acid, Hydroxy-, Monosodium Salt, Dihydrate Synonym
- Methanesulfinic acid, hydroxy-, monosodium salt, dihydrate Synonym
- Formaldehyde sodium sulfoxylate dihydrate Synonym
- Sodium formaldehydesulfoxylate dihydrate Synonym
- Methanesulfinic acid, hydroxy-, sodium salt, dihydrate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 155.13 g/mol | CAS Common Chemistry |
| 155.127 g/mol | RDKit | |
| 156.128 g/mol | chempirical lib | |
| 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 |
| -2.8723 | RDKit | |
| Molar Refractivity | 30.838599999999996 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 154.999013636 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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 = 155.13 g/mol. Edit any field — others recompute live.
