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Diiodomethyl P-Tolyl Sulfone
CAS: 20018-09-1 | C8H8I2O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
20018-09-1
Molecular Formula:
C8H8I2O2S
Molecular Mass:
422.03 g/mol
Names and Synonyms:
Diiodomethyl P-Tolyl Sulfone
Benzene, 1-[(diiodomethyl)sulfonyl]-4-methyl-
Sulfone, diiodomethyl p-tolyl
1-[(Diiodomethyl)sulfonyl]-4-methylbenzene
4-Tolyl diiodomethyl sulfone
Diiodomethyl p-tolyl sulfone
Amical 48
p-Methylphenyl diiodomethyl sulfone
p-Tolyl diiodomethyl sulfone
Diiodomethyl 4-tolyl sulfone
ABG 2000
DP 1104
Amical 50
Amical 81
A 9248
Amical WP
Ultra-Fresh UF 95
Yotoru D
Ultra-Fresh 95
p-[(Diiodomethyl)sulfonyl]toluol
Surfasept 74859
Ultra-Fresh DM 95
DM 95
Amical Flowable
Microban Additive AF
Mil-Kil
Ultra-Fresh 15
Hokucide AM-48
Yohtol DP 95
1-Diiodomethanesulfonyl-4-methylbenzene
PBM-OK
Identifiers:
SMILES:
Cc1ccc(S(=O)(=O)C(I)I)cc1
InChI:
InChI=1S/C8H8I2O2S/c1-6-2-4-7(5-3-6)13(11,12)8(9)10/h2-5,8H,1H3
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 | 422.03 g/mol | CAS Common Chemistry |
| 422.025 g/mol | RDKit | |
| 421.833446496 g/mol | RDKit | |
| Canonical SMILES | O=S(=O)(C1=CC=C(C=C1)C)C(I)I | CAS Common Chemistry |
| InChI | InChI=1S/C8H8I2O2S/c1-6-2-4-7(5-3-6)13(11,12)8(9)10/h2-5,8H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XOILGBPDXMVFIP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Diiodomethyl p-tolyl sulfone | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 34.14 Ų | RDKit |
| LogP | 2.922320000000002 | RDKit |
| Molar Refractivity | 70.19280000000002 | RDKit |
