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[Hydroxy(Tosyloxy)Iodo]Benzene
CAS: 27126-76-7 | C13H13IO4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
27126-76-7
Molecular Formula:
C13H13IO4S
Molecular Mass:
392.21 g/mol
Names and Synonyms:
[Hydroxy(Tosyloxy)Iodo]Benzene
Iodine, hydroxy(4-methylbenzenesulfonato-κO)phenyl-
Benzene, [hydroxy[(p-tolylsulfonyl)oxy]iodo]-
Iodine, hydroxy(4-methylbenzenesulfonato-O)phenyl-
Benzenesulfonic acid, 4-methyl-, iodine complex
Hydroxy(4-methylbenzenesulfonato-κO)phenyliodine
Phenyliodoso hydroxide tosylate
[Hydroxy(tosyloxy)iodo]benzene
Hydroxy(4-methylbenzenesulfonato-O)phenyliodine
Phenyliodosyl hydroxide tosylate
HTIB
Koser's reagent
[Hydroxy(4-toluenesulfonato)iodo]benzene
Reagents, Koser's
Hydroxy(phenyl)iodo tosylate
NSC 294176
Identifiers:
SMILES:
Cc1ccc(S(=O)(=O)OI(O)c2ccccc2)cc1
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
Key Properties
Melting Point
134-136 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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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 |
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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 | 392.21 g/mol | CAS Common Chemistry |
| 392.21400000000006 g/mol | RDKit | |
| 391.957927896 g/mol | RDKit | |
| 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 |
| LogP | 2.8988200000000015 | RDKit |
| Molar Refractivity | 80.82760000000003 | RDKit |
