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Molecule
5-Bromo-6-Chloro-3-Pyridinesulfonyl Chloride
CAS: 216394-05-7 · C5H2BrCl2NO2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 216394-05-7
- Molecular Formula
- C5H2BrCl2NO2S
- Molecular Mass
- 290.95 g/mol
Identifiers
CAS Registry Number
216394-05-7
SMILES
O=S(=O)(Cl)c1cnc(Cl)c(Br)c1
InChI Key
TURGMVYIESHZBE-UHFFFAOYSA-N
InChI
InChI=1S/C5H2BrCl2NO2S/c6-4-1-3(12(8,10)11)2-9-5(4)7/h1-2H
Names and Synonyms
- 5-Bromo-6-Chloro-3-Pyridinesulfonyl Chloride Synonym
- 3-Pyridinesulfonyl chloride, 5-bromo-6-chloro- Synonym
- 5-Bromo-6-chloro-3-pyridinesulfonyl chloride Synonym
- 5-Bromo-6-chloropyridine-3-sulfonyl chloride Synonym
- 3-Bromo-2-chloropyridine-5-sulfonyl chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 290.95 g/mol | CAS Common Chemistry |
| 290.953 g/mol | RDKit | |
| 290.94 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(Cl)C1=CN=C(Cl)C(Br)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C5H2BrCl2NO2S/c6-4-1-3(12(8,10)11)2-9-5(4)7/h1-2H | CAS Common Chemistry |
| InChI Key | InChIKey=TURGMVYIESHZBE-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5-Bromo-6-chloro-3-pyridinesulfonyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 12 | 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 | 2.4250000000000007 | RDKit |
| 2.425 | RDKit | |
| 2.49 | chempirical lib | |
| Molar Refractivity | 49.985800000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 288.836666764 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
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MW = 290.95 g/mol. Edit any field — others recompute live.
