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Molecule
[Hydroxy(Tosyloxy)Iodo]Benzene
CAS: 27126-76-7 · C13H13IO4S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 27126-76-7
- Molecular Formula
- C13H13IO4S
- Molecular Mass
- 392.21 g/mol
Identifiers
CAS Registry Number
27126-76-7
SMILES
Cc1ccc(S(=O)(=O)OI(O)c2ccccc2)cc1
InChI Key
LRIUKPUCKCECPT-UHFFFAOYSA-N
InChI
InChI=1S/C13H13IO4S/c1-11-7-9-13(10-8-11)19(16,17)18-14(15)12-5-3-2-4-6-12/h2-10,15H,1H3
Names and Synonyms
- [Hydroxy(Tosyloxy)Iodo]Benzene Common Name
- Iodine, hydroxy(4-methylbenzenesulfonato-κO)phenyl- Synonym
- Benzene, [hydroxy[(p-tolylsulfonyl)oxy]iodo]- Synonym
- Iodine, hydroxy(4-methylbenzenesulfonato-O)phenyl- Synonym
- Benzenesulfonic acid, 4-methyl-, iodine complex Synonym
- Hydroxy(4-methylbenzenesulfonato-κO)phenyliodine Synonym
- Phenyliodoso hydroxide tosylate Synonym
- [Hydroxy(tosyloxy)iodo]benzene Synonym
- Hydroxy(4-methylbenzenesulfonato-O)phenyliodine Synonym
- Phenyliodosyl hydroxide tosylate Synonym
- HTIB Synonym
- Koser's reagent Synonym
- [Hydroxy(4-toluenesulfonato)iodo]benzene Synonym
- Reagents, Koser's Synonym
- Hydroxy(phenyl)iodo tosylate Synonym
- NSC 294176 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 392.21 g/mol | CAS Common Chemistry |
| 392.21400000000006 g/mol | RDKit | |
| 392.214 g/mol | RDKit | |
| 392.207 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(OI(O)C=1C=CC=CC1)C2=CC=C(C=C2)C | CAS Common Chemistry |
| InChI | InChI=1S/C13H13IO4S/c1-11-7-9-13(10-8-11)19(16,17)18-14(15)12-5-3-2-4-6-12/h2-10,15H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LRIUKPUCKCECPT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 134-136 °C | CAS Common Chemistry |
| Name | [Hydroxy(tosyloxy)iodo]benzene | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 63.60000000000001 Ų | RDKit |
| 63.6 Ų | RDKit | |
| LogP | 2.8988200000000015 | RDKit |
| 2.8988 | RDKit | |
| Molar Refractivity | 80.82760000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0769 | RDKit |
| 0.08 | chempirical lib | |
| Exact Mass | 391.957927896 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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.
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MW = 392.21 g/mol. Edit any field — others recompute live.
