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Molecule
Thiosulfuric Acid (H2S2O3), Barium Salt (1:1)
CAS: 35112-53-9 · H2BaO3S2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 35112-53-9
- Molecular Formula
- H2BaO3S2
- Molecular Mass
- 251.48 g/mol
Identifiers
CAS Registry Number
35112-53-9
SMILES
O=S(O)(O)=S.[Ba]
InChI Key
XCZBFCHJJROFFY-UHFFFAOYSA-N
InChI
InChI=1S/Ba.H2O3S2/c;1-5(2,3)4/h;(H2,1,2,3,4)
Names and Synonyms
- Thiosulfuric Acid (H2S2O3), Barium Salt (1:1) Synonym
- Thiosulfuric acid (H2S2O3), barium salt (1:1) Synonym
- Barium thiosulfate Synonym
- Barium thiosulfate (BaS2O3) Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 251.48 g/mol | CAS Common Chemistry |
| 251.849783124 g/mol | RDKit | |
| 251.475 g/mol | RDKit | |
| 253.476 g/mol | chempirical lib | |
| Canonical SMILES | [Ba].O=S(=O)(O)S | CAS Common Chemistry |
| InChI | InChI=1S/Ba.H2O3S2/c;1-5(2,3)4/h;(H2,1,2,3,4) | CAS Common Chemistry |
| InChI Key | InChIKey=XCZBFCHJJROFFY-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Thiosulfuric acid (H2S2O3), barium salt (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 57.53 Ų | RDKit |
| LogP | -0.7020999999999997 | RDKit |
| -0.7021 | RDKit | |
| Molar Refractivity | 26.519 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 251.475 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 251.48 g/mol. Edit any field — others recompute live.
