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Sodium Bisulfate Monohydrate
CAS: 10034-88-5 | H4NaO5S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
10034-88-5
Molecular Formula:
H4NaO5S
Molecular Weight:
139.08399999999997 g/mol
Names and Synonyms:
Sodium Bisulfate Monohydrate
Sodium hydrogen sulfate monohydrate
Sulfuric acid, monosodium salt, monohydrate
Sulfuric acid, sodium salt, hydrate (1:1:1)
Sodium bisulfate hydrate
Monosodium sulfate (NaHSO4) monohydrate
Sodium bisulfate monohydrate
Identifiers:
SMILES:
O.O=S(=O)(O)O.[Na]
InChI:
InChI=1S/Na.H2O4S.H2O/c;1-5(2,3)4;/h;(H2,1,2,3,4);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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 139.08399999999997 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 138.967713508 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 139.08 g/mol | Legacy Database |
| cas-canonical-smile | [Na].O=S(=O)(O)O.O None | Legacy Database |
| cas-inchi | InChI=1S/Na.H2O4S.H2O/c;1-5(2,3)4;/h;(H2,1,2,3,4);1H2 None | Legacy Database |
| cas-inchi-key | InChIKey=IKUVTICOFCNXDT-UHFFFAOYSA-N None | Legacy Database |
| cas-name | Sodium bisulfate monohydrate None | Legacy Database |
| LogP | -1.8582999999999998 | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 106.10000000000001 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 23.5452 | RDKit |
