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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 Weight:
100.09120355599998 g/mol
Names and Synonyms:
Sulfuric Acid-D2
Sulfuric acid-d2
Deuterosulfuric acid
Perdeuteriosulfuric acid
Sulfuric acid (D2SO4)
Perdeuterated sulfuric acid
Identifiers:
SMILES:
[2H]OS(=O)(=O)O[2H]
InChI:
InChI=1S/H2O4S/c1-5(2,3)4/h(H2,1,2,3,4)/i/hD2
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 |
|---|
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 100.09 g/mol | Legacy Database |
| density | 1.86 g/cm³ | Legacy Database |
| cas-boiling-point | 323.6 °C None | Legacy Database |
| cas-canonical-smile | O=S(=O)(O)O None | Legacy Database |
| cas-density | 1.8573 g/cm3 @ Temp: 25 °C None | Legacy Database |
| cas-inchi | InChI=1S/H2O4S/c1-5(2,3)4/h(H2,1,2,3,4)/i/hD2 None | Legacy Database |
| cas-inchi-key | InChIKey=QAOWNCQODCNURD-ZSJDYOACSA-N None | Legacy Database |
| cas-melting-point | -39 °C None | Legacy Database |
| cas-name | Sulfuric acid-d2 None | Legacy Database |
| LogP | -0.6528 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 100.09120355599998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 99.979933036 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 5 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 4 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 74.6 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 14.1774 | RDKit |
