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4-Fluorobenzenesulfonic Acid
CAS: 368-88-7 | C6H5FO3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
368-88-7
Molecular Formula:
C6H5FO3S
Molecular Mass:
176.17 g/mol
Names and Synonyms:
4-Fluorobenzenesulfonic Acid
Benzenesulfonic acid, 4-fluoro-
Benzenesulfonic acid, p-fluoro-
4-Fluorobenzenesulfonic acid
p-Fluorobenzenesulfonic acid
Benzene-1-fluoro-4-sulfonic acid
p-Fluorophenylsulfonic acid
NSC 43021
Identifiers:
SMILES:
O=S(=O)(O)c1ccc(F)cc1
InChI:
InChI=1S/C6H5FO3S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,(H,8,9,10)
Key Properties
Melting Point
87 °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 | 176.17 g/mol | CAS Common Chemistry |
| 176.16799999999998 g/mol | RDKit | |
| 175.99434324 g/mol | RDKit | |
| Canonical SMILES | O=S(=O)(O)C1=CC=C(F)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H5FO3S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,(H,8,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=WVSYONICNIDYBE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 87 °C | CAS Common Chemistry |
| Name | 4-Fluorobenzenesulfonic acid | 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 | 54.370000000000005 Ų | RDKit |
| LogP | 1.0724 | RDKit |
| Molar Refractivity | 36.21460000000001 | RDKit |
