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Molecule
Sodium Bisulfate Monohydrate
CAS: 10034-88-5 · H4NaO5S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 10034-88-5
- Molecular Formula
- H4NaO5S
- Molecular Mass
- 139.08 g/mol
Identifiers
CAS Registry Number
10034-88-5
SMILES
O.O=S(=O)(O)O.[Na]
InChI Key
IKUVTICOFCNXDT-UHFFFAOYSA-N
InChI
InChI=1S/Na.H2O4S.H2O/c;1-5(2,3)4;/h;(H2,1,2,3,4);1H2
Names and Synonyms
- Sodium Bisulfate Monohydrate Common Name
- Sulfuric acid, sodium salt, hydrate (1:1:1) Synonym
- Sulfuric acid, monosodium salt, monohydrate Synonym
- Sodium bisulfate monohydrate Synonym
- Sodium bisulfate hydrate Synonym
- Sodium hydrogen sulfate monohydrate Synonym
- Monosodium sulfate (NaHSO4) monohydrate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 139.08 g/mol | CAS Common Chemistry |
| 139.08399999999997 g/mol | RDKit | |
| 139.084 g/mol | RDKit | |
| 140.085 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=S(=O)(O)O.O | CAS Common Chemistry |
| InChI | InChI=1S/Na.H2O4S.H2O/c;1-5(2,3)4;/h;(H2,1,2,3,4);1H2 | CAS Common Chemistry |
| InChI Key | InChIKey=IKUVTICOFCNXDT-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Sodium bisulfate monohydrate | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 106.10000000000001 Ų | RDKit |
| 106.1 Ų | RDKit | |
| 115.83 Ų | chempirical lib | |
| LogP | -1.8582999999999998 | RDKit |
| -1.8583 | RDKit | |
| Molar Refractivity | 23.5452 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 138.967713508 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 = 139.08 g/mol. Edit any field — others recompute live.
