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Molecule
Tribromomethyl Phenyl Sulfone
CAS: 17025-47-7 · C7H5Br3O2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 17025-47-7
- Molecular Formula
- C7H5Br3O2S
- Molecular Mass
- 392.89 g/mol
Identifiers
CAS Registry Number
17025-47-7
SMILES
O=S(=O)(c1ccccc1)C(Br)(Br)Br
InChI Key
DWWMSEANWMWMCB-UHFFFAOYSA-N
InChI
InChI=1S/C7H5Br3O2S/c8-7(9,10)13(11,12)6-4-2-1-3-5-6/h1-5H
Names and Synonyms
- Tribromomethyl Phenyl Sulfone Common Name
- [(Tribromomethyl)sulfonyl]benzene Synonym
- Benzene, [(tribromomethyl)sulfonyl]- Synonym
- Sulfone, phenyl tribromomethyl Synonym
- Tribromomethyl phenyl sulfone Synonym
- Phenyl tribromomethyl sulfone Synonym
- α,α,α-Tribromomethyl phenyl sulfone Synonym
- BMPS Synonym
- BMPS (sulfone) Synonym
- TPS Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 392.89 g/mol | CAS Common Chemistry |
| 392.89399999999995 g/mol | RDKit | |
| 392.894 g/mol | RDKit | |
| 392.887 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(C=1C=CC=CC1)C(Br)(Br)Br | CAS Common Chemistry |
| InChI | InChI=1S/C7H5Br3O2S/c8-7(9,10)13(11,12)6-4-2-1-3-5-6/h1-5H | CAS Common Chemistry |
| InChI Key | InChIKey=DWWMSEANWMWMCB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 147 °C | CAS Common Chemistry |
| Name | Tribromomethyl phenyl sulfone | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 34.14 Ų | RDKit |
| LogP | 3.2563000000000013 | RDKit |
| 3.2563 | RDKit | |
| Molar Refractivity | 63.139800000000015 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 389.7560367000001 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| 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 = 392.89 g/mol. Edit any field — others recompute live.
