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Calcium Bisulfite
CAS: 13780-03-5 | H2CaO3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
13780-03-5
Molecular Formula:
H2CaO3S
Molecular Weight:
122.15799999999999 g/mol
Names and Synonyms:
Calcium Bisulfite
Calcium hydrogen sulfite
Calcium bisulfite
Calcium sulfite (Ca(HSO3)2)
Sulfurous acid, calcium salt (2:1)
Identifiers:
SMILES:
O=S(O)O.[Ca]
InChI:
InChI=1S/Ca.H2O3S/c;1-4(2)3/h;(H2,1,2,3)
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 |
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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 | 122.15799999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 121.93505590400001 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 5 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 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 |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 57.53 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 122.16 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Calcium_bisulfite None | Legacy Database |
| cas-canonical-smile | [Ca].O=S(O)O None | Legacy Database |
| cas-inchi | InChI=1S/Ca.H2O3S/c;1-4(2)3/h;(H2,1,2,3) None | Legacy Database |
| cas-inchi-key | InChIKey=SGIDZKQKQMFQNU-UHFFFAOYSA-N None | Legacy Database |
| cas-name | Calcium bisulfite None | Legacy Database |
| wikipedia-name | Calcium bisulfite None | Legacy Database |
| LogP | -0.6997 | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 19.154 | RDKit |
