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Molecule
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
Identifiers
CAS Registry Number
20018-09-1
SMILES
Cc1ccc(S(=O)(=O)C(I)I)cc1
InChI Key
XOILGBPDXMVFIP-UHFFFAOYSA-N
InChI
InChI=1S/C8H8I2O2S/c1-6-2-4-7(5-3-6)13(11,12)8(9)10/h2-5,8H,1H3
Names and Synonyms
- Diiodomethyl P-Tolyl Sulfone Common Name
- Benzene, 1-[(diiodomethyl)sulfonyl]-4-methyl- Synonym
- Sulfone, diiodomethyl p-tolyl Synonym
- 1-[(Diiodomethyl)sulfonyl]-4-methylbenzene Synonym
- 4-Tolyl diiodomethyl sulfone Synonym
- Diiodomethyl p-tolyl sulfone Synonym
- Amical 48 Synonym
- p-Methylphenyl diiodomethyl sulfone Synonym
- p-Tolyl diiodomethyl sulfone Synonym
- Diiodomethyl 4-tolyl sulfone Synonym
- ABG 2000 Synonym
- DP 1104 Synonym
- Amical 50 Synonym
- Amical 81 Synonym
- A 9248 Synonym
- Amical WP Synonym
- Ultra-Fresh UF 95 Synonym
- Yotoru D Synonym
- Ultra-Fresh 95 Synonym
- p-[(Diiodomethyl)sulfonyl]toluol Synonym
- Surfasept 74859 Synonym
- Ultra-Fresh DM 95 Synonym
- DM 95 Synonym
- Amical Flowable Synonym
- Microban Additive AF Synonym
- Mil-Kil Synonym
- Ultra-Fresh 15 Synonym
- Hokucide AM-48 Synonym
- Yohtol DP 95 Synonym
- 1-Diiodomethanesulfonyl-4-methylbenzene Synonym
- PBM-OK Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 422.03 g/mol | CAS Common Chemistry |
| 422.025 g/mol | RDKit | |
| 422.018 g/mol | chempirical lib | |
| 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 |
| 2.9223 | RDKit | |
| Molar Refractivity | 70.19280000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 421.833446496 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
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MW = 422.03 g/mol. Edit any field — others recompute live.
