Back to Search
Molecule
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
Identifiers
CAS Registry Number
368-88-7
SMILES
O=S(=O)(O)c1ccc(F)cc1
InChI Key
WVSYONICNIDYBE-UHFFFAOYSA-N
InChI
InChI=1S/C6H5FO3S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,(H,8,9,10)
Names and Synonyms
- 4-Fluorobenzenesulfonic Acid Systematic Name
- Benzenesulfonic acid, 4-fluoro- Synonym
- Benzenesulfonic acid, p-fluoro- Synonym
- 4-Fluorobenzenesulfonic acid Synonym
- p-Fluorobenzenesulfonic acid Synonym
- Benzene-1-fluoro-4-sulfonic acid Synonym
- p-Fluorophenylsulfonic acid Synonym
- NSC 43021 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 176.17 g/mol | CAS Common Chemistry |
| 176.16799999999998 g/mol | RDKit | |
| 176.168 g/mol | RDKit | |
| 176.161 g/mol | chempirical lib | |
| 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 |
| 54.37 Ų | RDKit | |
| LogP | 1.0724 | RDKit |
| Molar Refractivity | 36.21460000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 175.99434324 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.
External Resources
Convert
Quick conversion
MW = 176.17 g/mol. Edit any field — others recompute live.
