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Molecule
Sulfuric Acid-D2
CAS: 13813-19-9 · H2O4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 13813-19-9
- Molecular Formula
- H2O4S
- Molecular Mass
- 100.09 g/mol
Identifiers
CAS Registry Number
13813-19-9
SMILES
[2H]OS(=O)(=O)O[2H]
InChI Key
QAOWNCQODCNURD-ZSJDYOACSA-N
InChI
InChI=1S/H2O4S/c1-5(2,3)4/h(H2,1,2,3,4)/i/hD2
Names and Synonyms
- Sulfuric Acid-D2 Synonym
- Sulfuric acid-d2 Synonym
- Deuterosulfuric acid Synonym
- Perdeuteriosulfuric acid Synonym
- Sulfuric acid (D2SO4) Synonym
- Perdeuterated sulfuric acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 100.09 g/mol | CAS Common Chemistry |
| 100.09120355599998 g/mol | RDKit | |
| 99.979933036 g/mol | RDKit | |
| 100.0912 g/mol | RDKit | |
| Density | 1.86 g/cm³ | CAS Common Chemistry |
| 1.8573 g/cm3 @ 25 °C | CAS Common Chemistry | |
| Boiling Point | 323.6 °C | CAS Common Chemistry |
| Canonical SMILES | O=S(=O)(O)O | CAS Common Chemistry |
| InChI | InChI=1S/H2O4S/c1-5(2,3)4/h(H2,1,2,3,4)/i/hD2 | CAS Common Chemistry |
| InChI Key | InChIKey=QAOWNCQODCNURD-ZSJDYOACSA-N | CAS Common Chemistry |
| Melting Point | -39 °C | CAS Common Chemistry |
| Name | Sulfuric acid-d2 | CAS Common Chemistry |
| Heavy Atom Count | 5 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 74.6 Ų | RDKit |
| LogP | -0.6528 | RDKit |
| Molar Refractivity | 14.1774 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 98.072 g/mol | chempirical lib |
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 |
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200 ppm
180
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140
120
100
80
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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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Quick conversion
MW = 100.09 g/mol; density = 1.860 g/mL. Edit any field — others recompute live.
