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Sulfuric Acid
CAS: 7664-93-9 | H2O4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
7664-93-9
Molecular Formula:
H2O4S
Molecular Weight:
98.07899999999998 g/mol
Names and Synonyms:
Sulfuric Acid
Sulfuric acid
BOV
Dipping acid
Oil of vitriol
Sulphuric acid
Vitriol brown oil
Dihydrogen sulfate
Contact acid
Brimstone acid
NSC 248648
NSC 38965
Ridolene 123
Aftec 3000
Sulfuric acids
Alkyl sulfates
Top Lucina HV-QB
ADWL 02
Top ADD 100
Exodo
Identifiers:
SMILES:
O=S(=O)(O)O
InChI:
InChI=1S/H2O4S/c1-5(2,3)4/h(H2,1,2,3,4)
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 | 98.08 g/mol | Legacy Database |
| density | 1.80 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Sulfuric_acid None | Legacy Database |
| cas-boiling-point | 290 °C (approx) None | Legacy Database |
| cas-canonical-smile | O=S(=O)(O)O None | Legacy Database |
| cas-inchi | InChI=1S/H2O4S/c1-5(2,3)4/h(H2,1,2,3,4) None | Legacy Database |
| cas-inchi-key | InChIKey=QAOWNCQODCNURD-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 10.31 °C None | Legacy Database |
| cas-name | Sulfuric acid None | Legacy Database |
| wikipedia-name | Sulfuric acid None | Legacy Database |
| LogP | -0.6527999999999998 | RDKit |
| cas-density | 1.8 g/cm3 None | Legacy Database |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 98.07899999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 97.96737954400001 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 5 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 74.60000000000001 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 14.1774 | RDKit |
