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Molecule
Barium Sulfite
CAS: 7787-39-5 · H2BaO3S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 7787-39-5
- Molecular Formula
- H2BaO3S
- Molecular Mass
- 219.41 g/mol
Identifiers
CAS Registry Number
7787-39-5
SMILES
O=S(O)O.[Ba]
InChI Key
USKCCRFRLAYSFQ-UHFFFAOYSA-N
InChI
InChI=1S/Ba.H2O3S/c;1-4(2)3/h;(H2,1,2,3)
Names and Synonyms
- Barium Sulfite Common Name
- Sulfurous acid, barium salt (1:1) Synonym
- Barium sulfite (BaSO3) Synonym
- Barium sulfite Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 219.41 g/mol | CAS Common Chemistry |
| 219.877712124 g/mol | RDKit | |
| 219.408 g/mol | RDKit | |
| 221.416 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Barium_sulfite | CAS Common Chemistry |
| Canonical SMILES | [Ba].O=S(O)O | CAS Common Chemistry |
| InChI | InChI=1S/Ba.H2O3S/c;1-4(2)3/h;(H2,1,2,3) | CAS Common Chemistry |
| InChI Key | InChIKey=USKCCRFRLAYSFQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Sulfurous acid, barium salt (1:1) | 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 | 219.408 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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.
External Resources
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MW = 219.41 g/mol. Edit any field — others recompute live.
