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Molecule
5-Bromo-2-Thiophenesulfonyl Chloride
CAS: 55854-46-1 · C4H2BrClO2S2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 55854-46-1
- Molecular Formula
- C4H2BrClO2S2
- Molecular Mass
- 261.55 g/mol
Identifiers
CAS Registry Number
55854-46-1
SMILES
O=S(=O)(Cl)c1ccc(Br)s1
InChI Key
WGYBIEOLAFYDEC-UHFFFAOYSA-N
InChI
InChI=1S/C4H2BrClO2S2/c5-3-1-2-4(9-3)10(6,7)8/h1-2H
Names and Synonyms
- 5-Bromo-2-Thiophenesulfonyl Chloride Synonym
- 2-Thiophenesulfonyl chloride, 5-bromo- Synonym
- 5-Bromo-2-thiophenesulfonyl chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 261.55 g/mol | CAS Common Chemistry |
| 261.549 g/mol | RDKit | |
| 261.532 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(Cl)C=1SC(Br)=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C4H2BrClO2S2/c5-3-1-2-4(9-3)10(6,7)8/h1-2H | CAS Common Chemistry |
| InChI Key | InChIKey=WGYBIEOLAFYDEC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5-Bromo-2-thiophenesulfonyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 34.14 Ų | RDKit |
| LogP | 2.4381000000000004 | RDKit |
| 2.4381 | RDKit | |
| Molar Refractivity | 45.05780000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 259.836811084 g/mol | RDKit |
| Boiling Point | 105-110 °C @ 4 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
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MW = 261.55 g/mol. Edit any field — others recompute live.
