Back to Search
Benzenesulfinic Acid, 4-Fluoro-, Sodium Salt (1:1)
CAS: 824-80-6 | C6H5FNaO2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
824-80-6
Molecular Formula:
C6H5FNaO2S
Molecular Mass:
183.16 g/mol
Names and Synonyms:
Benzenesulfinic Acid, 4-Fluoro-, Sodium Salt (1:1)
Benzenesulfinic acid, 4-fluoro-, sodium salt (1:1)
Benzenesulfinic acid, 4-fluoro-, sodium salt
Benzenesulfinic acid, p-fluoro-, sodium salt
Sodium p-fluorobenzenesulfinate
NSC 131873
Sodium 4-fluorobenzenesulfinate
4-Fluorobenzenesulfinic acid sodium salt
Identifiers:
SMILES:
O=S(O)c1ccc(F)cc1.[Na]
InChI:
InChI=1S/C6H5FO2S.Na/c7-5-1-3-6(4-2-5)10(8)9;/h1-4H,(H,8,9);
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 | 183.16 g/mol | CAS Common Chemistry |
| 183.159 g/mol | RDKit | |
| 182.9891979 g/mol | RDKit | |
| Canonical SMILES | [Na].O=S(O)C1=CC=C(F)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H5FO2S.Na/c7-5-1-3-6(4-2-5)10(8)9;/h1-4H,(H,8,9); | CAS Common Chemistry |
| InChI Key | InChIKey=SLINBBSGWNDTQP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Benzenesulfinic acid, 4-fluoro-, sodium salt (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 1.0255 | RDKit |
| Molar Refractivity | 41.191200000000016 | RDKit |
