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Molecule
Ferric P-Toluenesulfonate
CAS: 77214-82-5 · C7H8FeO3S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 77214-82-5
- Molecular Formula
- C7H8FeO3S
- Molecular Mass
- 228.05 g/mol
Identifiers
CAS Registry Number
77214-82-5
SMILES
Cc1ccc(S(=O)(=O)O)cc1.[Fe]
InChI Key
LWLURCPMVVCCCR-UHFFFAOYSA-N
InChI
InChI=1S/C7H8O3S.Fe/c1-6-2-4-7(5-3-6)11(8,9)10;/h2-5H,1H3,(H,8,9,10);
Names and Synonyms
- Ferric P-Toluenesulfonate Synonym
- Clevios C-B 40V2 Synonym
- Benzenesulfonic acid, 4-methyl-, iron(3+) salt (3:1) Synonym
- Benzenesulfonic acid, 4-methyl-, iron(3+) salt Synonym
- Iron(III) p-toluenesulfonate Synonym
- p-Toluenesulfonic acid ferric salt Synonym
- Ferric p-toluenesulfonate Synonym
- Ferric tosylate Synonym
- Iron tris(4-toluenesulfonate) Synonym
- Iron(3+) tosylate Synonym
- Tris(toluenesulfonate)iron(III) Synonym
- Iron(III) tris(toluenesulfonate) Synonym
- Baytron C-B 40 Synonym
- Baytron C Synonym
- Baytron C-E Synonym
- Baytron C-B 50 Synonym
- Baytron C-B 40 High Fe Synonym
- Iron(III) tosylate Synonym
- Fe(III) p-toluenesulfonate Synonym
- Clevios C-B 40 Synonym
- Clevios C-W Synonym
- Iron tris(p-toluenesulfonate) Synonym
- FTS Synonym
- Clevios C-E 60 Synonym
- Taycatron AF 60E Synonym
- Taycatron AF 55B Synonym
- Clevios C Synonym
- Clevios C-E 40 Synonym
- OS-DO 55 Synonym
- C-B 40V2 Synonym
- Clevios C-B 54V3 Synonym
- Clevios CB 54 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 228.05 g/mol | CAS Common Chemistry |
| 230.059 g/mol | chempirical lib | |
| 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 |
| 54.37 Ų | RDKit | |
| LogP | 1.23922 | RDKit |
| 1.2392 | RDKit | |
| Molar Refractivity | 40.993600000000015 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 227.954352616 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
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MW = 228.05 g/mol. Edit any field — others recompute live.
