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4-Bromobenzenesulfonamide
CAS: 701-34-8 | C6H6BrNO2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
701-34-8
Molecular Formula:
C6H6BrNO2S
Molecular Mass:
236.09 g/mol
Names and Synonyms:
4-Bromobenzenesulfonamide
Benzenesulfonamide, 4-bromo-
Benzenesulfonamide, p-bromo-
4-Bromobenzenesulfonamide
p-Bromobenzenesulfonamide
(4-Bromophenyl)sulfonamide
4-Aminosulfonyl-1-bromobenzene
NSC 31049
Identifiers:
SMILES:
NS(=O)(=O)c1ccc(Br)cc1
InChI:
InChI=1S/C6H6BrNO2S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,(H2,8,9,10)
Key Properties
Melting Point
166.5 °C
CAS Common Chemistry
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 | 236.09 g/mol | CAS Common Chemistry |
| 236.08999999999997 g/mol | RDKit | |
| 234.930261532 g/mol | RDKit | |
| Canonical SMILES | O=S(=O)(N)C1=CC=C(Br)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H6BrNO2S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,(H2,8,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=STYQHICBPYRHQK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 166.5 °C | CAS Common Chemistry |
| Name | 4-Bromobenzenesulfonamide | CAS Common Chemistry |
| Heavy Atom Count | 11 | 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 |
| LogP | 1.0965000000000003 | RDKit |
| Molar Refractivity | 45.51520000000001 | RDKit |
