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Ferric P-Toluenesulfonate
CAS: 77214-82-5 | C7H8FeO3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
77214-82-5
Molecular Formula:
C7H8FeO3S
Molecular Mass:
228.05 g/mol
Names and Synonyms:
Ferric P-Toluenesulfonate
Clevios C-B 40V2
Benzenesulfonic acid, 4-methyl-, iron(3+) salt (3:1)
Benzenesulfonic acid, 4-methyl-, iron(3+) salt
Iron(III) p-toluenesulfonate
p-Toluenesulfonic acid ferric salt
Ferric p-toluenesulfonate
Ferric tosylate
Iron tris(4-toluenesulfonate)
Iron(3+) tosylate
Tris(toluenesulfonate)iron(III)
Iron(III) tris(toluenesulfonate)
Baytron C-B 40
Baytron C
Baytron C-E
Baytron C-B 50
Baytron C-B 40 High Fe
Iron(III) tosylate
Fe(III) p-toluenesulfonate
Clevios C-B 40
Clevios C-W
Iron tris(p-toluenesulfonate)
FTS
Clevios C-E 60
Taycatron AF 60E
Taycatron AF 55B
Clevios C
Clevios C-E 40
OS-DO 55
C-B 40V2
Clevios C-B 54V3
Clevios CB 54
Identifiers:
SMILES:
Cc1ccc(S(=O)(=O)O)cc1.[Fe]
InChI:
InChI=1S/C7H8O3S.Fe/c1-6-2-4-7(5-3-6)11(8,9)10;/h2-5H,1H3,(H,8,9,10);
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 | 228.05 g/mol | CAS Common Chemistry |
| 227.954352616 g/mol | RDKit | |
| Canonical SMILES | [Fe].O=S(=O)(O)C1=CC=C(C=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H8O3S.Fe/c1-6-2-4-7(5-3-6)11(8,9)10;/h2-5H,1H3,(H,8,9,10); | CAS Common Chemistry |
| InChI Key | InChIKey=LWLURCPMVVCCCR-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Ferric p-toluenesulfonate | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 54.370000000000005 Ų | RDKit |
| LogP | 1.23922 | RDKit |
| Molar Refractivity | 40.993600000000015 | RDKit |
