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Molecule
3-(2-Bromoacetyl)-5-Chloro-2-Thiophenesulfonamide
CAS: 160982-11-6 · C6H5BrClNO3S2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 160982-11-6
- Molecular Formula
- C6H5BrClNO3S2
- Molecular Mass
- 318.60 g/mol
Identifiers
CAS Registry Number
160982-11-6
SMILES
NS(=O)(=O)c1sc(Cl)cc1C(=O)CBr
InChI Key
OZESFFKYLOCAOV-UHFFFAOYSA-N
InChI
InChI=1S/C6H5BrClNO3S2/c7-2-4(10)3-1-5(8)13-6(3)14(9,11)12/h1H,2H2,(H2,9,11,12)
Names and Synonyms
- 3-(2-Bromoacetyl)-5-Chloro-2-Thiophenesulfonamide Synonym
- 3-(2-Bromoacetyl)-5-chloro-2-thiophenesulfonamide Synonym
- 2-Thiophenesulfonamide, 3-(2-bromoacetyl)-5-chloro- Synonym
- 2-Thiophenesulfonamide, 3-(bromoacetyl)-5-chloro- Synonym
- 3-(Bromoacetyl)-5-chloro-2-thiophenesulfonamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 318.60 g/mol | CAS Common Chemistry |
| 318.601 g/mol | RDKit | |
| 320.477 g/mol | chempirical lib | |
| Canonical SMILES | O=C(C=1C=C(Cl)SC1S(=O)(=O)N)CBr | CAS Common Chemistry |
| InChI | InChI=1S/C6H5BrClNO3S2/c7-2-4(10)3-1-5(8)13-6(3)14(9,11)12/h1H,2H2,(H2,9,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=OZESFFKYLOCAOV-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-(2-Bromoacetyl)-5-chloro-2-thiophenesulfonamide | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 77.23 Ų | RDKit |
| LogP | 1.6265000000000005 | RDKit |
| 1.6265 | RDKit | |
| Molar Refractivity | 58.8267 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| Exact Mass | 316.8582748 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
140
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100
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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 = 318.60 g/mol. Edit any field — others recompute live.
