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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
Names and Synonyms:
Titanyl Sulfate
Titanium, oxo[sulfato(2-)-κO,κO′]-
Titanium, oxosulfato-
Titanyl sulfate (TiO(SO4))
Titanium, oxo[sulfato(2-)-O,O′]-
Oxo[sulfato(2-)-κO,κO′]titanium
Titanium oxide sulfate (TiO(SO4))
Titanium oxide sulfate
Titanium oxysulfate
Tai-Sult Y 9
Uniti 909
Identifiers:
SMILES:
O=S(=O)([O-])[O-].[O].[Ti+2]
InChI:
InChI=1S/H2O4S.O.Ti/c1-5(2,3)4;;/h(H2,1,2,3,4);;/q;;+2/p-2
Key Properties
Boiling Point
>130 °C
CAS Common Chemistry
Density
1.40 g/cm³
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 159.93 g/mol | CAS Common Chemistry |
| 159.92899999999997 g/mol | RDKit | |
| 159.89459040000003 g/mol | RDKit | |
| Density | 1.40 g/cm³ | CAS Common Chemistry |
| 1.3984 g/cm3 @ Temp: 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 |
| Titanyl sulfate | 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 |
| Molar Refractivity | 11.161100000000001 | RDKit |
