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Molecule
4-Bromo-2,5-Difluorobenzenesulfonamide
CAS: 214209-98-0 · C6H4BrF2NO2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 214209-98-0
- Molecular Formula
- C6H4BrF2NO2S
- Molecular Mass
- 272.07 g/mol
Identifiers
CAS Registry Number
214209-98-0
SMILES
NS(=O)(=O)c1cc(F)c(Br)cc1F
InChI Key
MINSVLXUGHJBPH-UHFFFAOYSA-N
InChI
InChI=1S/C6H4BrF2NO2S/c7-3-1-5(9)6(2-4(3)8)13(10,11)12/h1-2H,(H2,10,11,12)
Names and Synonyms
- 4-Bromo-2,5-Difluorobenzenesulfonamide Synonym
- Benzenesulfonamide, 4-bromo-2,5-difluoro- Synonym
- 4-Bromo-2,5-difluorobenzenesulfonamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 272.07 g/mol | CAS Common Chemistry |
| 272.063 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(N)C=1C=C(F)C(Br)=CC1F | CAS Common Chemistry |
| InChI | InChI=1S/C6H4BrF2NO2S/c7-3-1-5(9)6(2-4(3)8)13(10,11)12/h1-2H,(H2,10,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=MINSVLXUGHJBPH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Bromo-2,5-difluorobenzenesulfonamide | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | 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 | 1.3747000000000005 | RDKit |
| 1.3747 | RDKit | |
| Molar Refractivity | 45.4312 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 270.911417908 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.
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MW = 272.07 g/mol. Edit any field — others recompute live.
