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Molecule
Titanyl Sulfate
CAS: 13825-74-6 · O5STi
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 13825-74-6
- Molecular Formula
- O5STi
- Molecular Mass
- 159.93 g/mol
Identifiers
CAS Registry Number
13825-74-6
SMILES
O=S(=O)([O-])[O-].[O].[Ti+2]
InChI Key
KADRTWZQWGIUGO-UHFFFAOYSA-L
InChI
InChI=1S/H2O4S.O.Ti/c1-5(2,3)4;;/h(H2,1,2,3,4);;/q;;+2/p-2
Names and Synonyms
- Titanyl Sulfate Synonym
- Titanium, oxo[sulfato(2-)-κO,κO′]- Synonym
- Titanium, oxosulfato- Synonym
- Titanyl sulfate (TiO(SO4)) Synonym
- Titanium, oxo[sulfato(2-)-O,O′]- Synonym
- Oxo[sulfato(2-)-κO,κO′]titanium Synonym
- Titanium oxide sulfate (TiO(SO4)) Synonym
- Titanium oxide sulfate Synonym
- Titanium oxysulfate Synonym
- Tai-Sult Y 9 Synonym
- Uniti 909 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 159.93 g/mol | CAS Common Chemistry |
| 159.92899999999997 g/mol | RDKit | |
| 159.929 g/mol | RDKit | |
| 165.97 g/mol | chempirical lib | |
| Density | 1.40 g/cm³ | CAS Common Chemistry |
| 1.3984 g/cm3 @ 25 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Titanyl_sulfate | CAS Common Chemistry |
| Boiling Point | >130 °C | CAS Common Chemistry |
| Canonical SMILES | O=[Ti]1OS(=O)(=O)O1 | CAS Common Chemistry |
| InChI | InChI=1S/H2O4S.O.Ti/c1-5(2,3)4;;/h(H2,1,2,3,4);;/q;;+2/p-2 | CAS Common Chemistry |
| InChI Key | InChIKey=KADRTWZQWGIUGO-UHFFFAOYSA-L | CAS Common Chemistry |
| Name | Titanium oxysulfate | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 108.76 Ų | RDKit |
| LogP | -1.4592999999999996 | RDKit |
| -1.4593 | RDKit | |
| Molar Refractivity | 11.161100000000001 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 159.89459040000003 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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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 = 159.93 g/mol; density = 1.400 g/mL. Edit any field — others recompute live.
