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Molecule
5-Bromo-2-Thiophenesulfonamide
CAS: 53595-65-6 · C4H4BrNO2S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 53595-65-6
- Molecular Formula
- C4H4BrNO2S2
- Molecular Mass
- 242.12 g/mol
Identifiers
CAS Registry Number
53595-65-6
SMILES
NS(=O)(=O)c1ccc(Br)s1
InChI Key
WXJQQLDICAOBJB-UHFFFAOYSA-N
InChI
InChI=1S/C4H4BrNO2S2/c5-3-1-2-4(9-3)10(6,7)8/h1-2H,(H2,6,7,8)
Names and Synonyms
- 5-Bromo-2-Thiophenesulfonamide Synonym
- 2-Thiophenesulfonamide, 5-bromo- Synonym
- 5-Bromo-2-thiophenesulfonamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 242.12 g/mol | CAS Common Chemistry |
| 242.11899999999997 g/mol | RDKit | |
| 242.119 g/mol | RDKit | |
| 242.105 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(N)C=1SC(Br)=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C4H4BrNO2S2/c5-3-1-2-4(9-3)10(6,7)8/h1-2H,(H2,6,7,8) | CAS Common Chemistry |
| InChI Key | InChIKey=WXJQQLDICAOBJB-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5-Bromo-2-thiophenesulfonamide | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 60.160000000000004 Ų | RDKit |
| 60.16 Ų | RDKit | |
| LogP | 1.1580000000000001 | RDKit |
| 1.158 | RDKit | |
| Molar Refractivity | 43.3922 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 240.886682468 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
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.
External Resources
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MW = 242.12 g/mol. Edit any field — others recompute live.
