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Molecule
Sulfate
CAS: 14808-79-8 · O4S-2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 14808-79-8
- Molecular Formula
- O4S-2
- Molecular Mass
- 96.06 g/mol
Identifiers
CAS Registry Number
14808-79-8
SMILES
O=S(=O)([O-])[O-]
InChI Key
QAOWNCQODCNURD-UHFFFAOYSA-L
InChI
InChI=1S/H2O4S/c1-5(2,3)4/h(H2,1,2,3,4)/p-2
Names and Synonyms
- Sulfate Common Name
- Sulfate Synonym
- Sulfate ion Synonym
- Sulfuric acid, ion(2-) Synonym
- Sulfate(2-) Synonym
- Sulphate Synonym
- Sulfate anion Synonym
- Sulfate (ion 2-) Synonym
- Sulfate ion (SO42-) Synonym
- Sulfate dianion Synonym
- Sulfate anion(2-) Synonym
- Sulfate (SO4S11-) Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 96.06 g/mol | CAS Common Chemistry |
| 96.06299999999999 g/mol | RDKit | |
| 96.063 g/mol | RDKit | |
| 96.056 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Sulfate | 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)/p-2 | CAS Common Chemistry |
| InChI Key | InChIKey=QAOWNCQODCNURD-UHFFFAOYSA-L | CAS Common Chemistry |
| Name | Sulfate | CAS Common Chemistry |
| Heavy Atom Count | 5 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 80.26 Ų | RDKit |
| 84.6 Ų | chempirical lib | |
| LogP | -1.3379999999999996 | RDKit |
| -1.338 | RDKit | |
| Molar Refractivity | 10.4746 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | -2 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 95.95282663982002 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 96.06 g/mol. Edit any field — others recompute live.
