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3-(2-Bromoacetyl)-5-Chloro-2-Thiophenesulfonamide
CAS: 160982-11-6 | C6H5BrClNO3S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
160982-11-6
Molecular Formula:
C6H5BrClNO3S2
Molecular Mass:
318.60 g/mol
Names and Synonyms:
3-(2-Bromoacetyl)-5-Chloro-2-Thiophenesulfonamide
3-(2-Bromoacetyl)-5-chloro-2-thiophenesulfonamide
2-Thiophenesulfonamide, 3-(2-bromoacetyl)-5-chloro-
2-Thiophenesulfonamide, 3-(bromoacetyl)-5-chloro-
3-(Bromoacetyl)-5-chloro-2-thiophenesulfonamide
Identifiers:
SMILES:
NS(=O)(=O)c1sc(Cl)cc1C(=O)CBr
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)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 318.60 g/mol | CAS Common Chemistry |
| 318.601 g/mol | RDKit | |
| 316.8582748 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 58.8267 | RDKit |
