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Molecule
2-[(Tribromomethyl)Sulfonyl]Pyridine
CAS: 59626-33-4 · C6H4Br3NO2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 59626-33-4
- Molecular Formula
- C6H4Br3NO2S
- Molecular Mass
- 393.88 g/mol
Identifiers
CAS Registry Number
59626-33-4
SMILES
O=S(=O)(c1ccccn1)C(Br)(Br)Br
InChI Key
FRCQMXHPNJVPJC-UHFFFAOYSA-N
InChI
InChI=1S/C6H4Br3NO2S/c7-6(8,9)13(11,12)5-3-1-2-4-10-5/h1-4H
Names and Synonyms
- 2-[(Tribromomethyl)Sulfonyl]Pyridine Synonym
- Pyridine, 2-[(tribromomethyl)sulfonyl]- Synonym
- 2-[(Tribromomethyl)sulfonyl]pyridine Synonym
- BSP Synonym
- 2-Tribromomethanesulfonylpyridine Synonym
- 2-(Tribromomethanesulfonyl)pyridine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 393.88 g/mol | CAS Common Chemistry |
| 393.88199999999995 g/mol | RDKit | |
| 393.882 g/mol | RDKit | |
| 393.875 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(C1=NC=CC=C1)C(Br)(Br)Br | CAS Common Chemistry |
| InChI | InChI=1S/C6H4Br3NO2S/c7-6(8,9)13(11,12)5-3-1-2-4-10-5/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=FRCQMXHPNJVPJC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-[(Tribromomethyl)sulfonyl]pyridine | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 47.03 Ų | RDKit |
| LogP | 2.651300000000001 | RDKit |
| 2.6513 | RDKit | |
| Molar Refractivity | 60.93480000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| 0.17 | chempirical lib | |
| Exact Mass | 390.75128566800004 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
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140
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60
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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 = 393.88 g/mol. Edit any field — others recompute live.
