Back to Search
Molecule
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 Mass
- 122.16 g/mol
Identifiers
CAS Registry Number
13780-03-5
SMILES
O=S(O)O.[Ca]
InChI Key
SGIDZKQKQMFQNU-UHFFFAOYSA-N
InChI
InChI=1S/Ca.H2O3S/c;1-4(2)3/h;(H2,1,2,3)
Names and Synonyms
- Calcium Bisulfite Common Name
- Sulfurous acid, calcium salt (2:1) Synonym
- Calcium sulfite (Ca(HSO3)2) Synonym
- Calcium bisulfite Synonym
- Calcium hydrogen sulfite Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 122.16 g/mol | CAS Common Chemistry |
| 122.15799999999999 g/mol | RDKit | |
| 122.158 g/mol | RDKit | |
| 124.167 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Calcium_bisulfite | CAS Common Chemistry |
| Canonical SMILES | [Ca].O=S(O)O | CAS Common Chemistry |
| InChI | InChI=1S/Ca.H2O3S/c;1-4(2)3/h;(H2,1,2,3) | CAS Common Chemistry |
| InChI Key | InChIKey=SGIDZKQKQMFQNU-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Calcium bisulfite | CAS Common Chemistry |
| Heavy Atom Count | 5 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 57.53 Ų | RDKit |
| LogP | -0.6997 | RDKit |
| Molar Refractivity | 19.154 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 121.93505590400001 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
Convert
Quick conversion
MW = 122.16 g/mol. Edit any field — others recompute live.
