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Molecule
4-Fluorobenzenesulfonamide
CAS: 402-46-0 · C6H6FNO2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 402-46-0
- Molecular Formula
- C6H6FNO2S
- Molecular Mass
- 175.18 g/mol
Identifiers
CAS Registry Number
402-46-0
SMILES
NS(=O)(=O)c1ccc(F)cc1
InChI Key
LFLSATHZMYYIAQ-UHFFFAOYSA-N
InChI
InChI=1S/C6H6FNO2S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,(H2,8,9,10)
Names and Synonyms
- 4-Fluorobenzenesulfonamide Synonym
- Benzenesulfonamide, 4-fluoro- Synonym
- Benzenesulfonamide, p-fluoro- Synonym
- 4-Fluorobenzenesulfonamide Synonym
- p-Fluorobenzenesulfonamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 175.18 g/mol | CAS Common Chemistry |
| 175.18399999999997 g/mol | RDKit | |
| 175.184 g/mol | RDKit | |
| 175.177 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(N)C1=CC=C(F)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H6FNO2S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,(H2,8,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=LFLSATHZMYYIAQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 125-126 °C | CAS Common Chemistry |
| Name | 4-Fluorobenzenesulfonamide | 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 | 0.4731000000000003 | RDKit |
| 0.4731 | RDKit | |
| Molar Refractivity | 37.77320000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 175.010327652 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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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.
External Resources
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MW = 175.18 g/mol. Edit any field — others recompute live.
