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Molecule
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
Identifiers
CAS Registry Number
701-34-8
SMILES
NS(=O)(=O)c1ccc(Br)cc1
InChI Key
STYQHICBPYRHQK-UHFFFAOYSA-N
InChI
InChI=1S/C6H6BrNO2S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,(H2,8,9,10)
Names and Synonyms
- 4-Bromobenzenesulfonamide Systematic Name
- Benzenesulfonamide, 4-bromo- Synonym
- Benzenesulfonamide, p-bromo- Synonym
- 4-Bromobenzenesulfonamide Synonym
- p-Bromobenzenesulfonamide Synonym
- (4-Bromophenyl)sulfonamide Synonym
- 4-Aminosulfonyl-1-bromobenzene Synonym
- NSC 31049 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 236.09 g/mol | CAS Common Chemistry |
| 236.08999999999997 g/mol | RDKit | |
| 236.083 g/mol | chempirical lib | |
| 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 |
| 60.16 Ų | RDKit | |
| LogP | 1.0965000000000003 | RDKit |
| 1.0965 | RDKit | |
| Molar Refractivity | 45.51520000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 234.930261532 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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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 = 236.09 g/mol. Edit any field — others recompute live.
