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Molecule
Benzenesulfinic Acid, 4-Fluoro-, Sodium Salt (1:1)
CAS: 824-80-6 · C6H5FNaO2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 824-80-6
- Molecular Formula
- C6H5FNaO2S
- Molecular Mass
- 183.16 g/mol
Identifiers
CAS Registry Number
824-80-6
SMILES
O=S(O)c1ccc(F)cc1.[Na]
InChI Key
SLINBBSGWNDTQP-UHFFFAOYSA-N
InChI
InChI=1S/C6H5FO2S.Na/c7-5-1-3-6(4-2-5)10(8)9;/h1-4H,(H,8,9);
Names and Synonyms
- Benzenesulfinic Acid, 4-Fluoro-, Sodium Salt (1:1) Synonym
- Benzenesulfinic acid, 4-fluoro-, sodium salt (1:1) Synonym
- Benzenesulfinic acid, 4-fluoro-, sodium salt Synonym
- Benzenesulfinic acid, p-fluoro-, sodium salt Synonym
- Sodium p-fluorobenzenesulfinate Synonym
- NSC 131873 Synonym
- Sodium 4-fluorobenzenesulfinate Synonym
- 4-Fluorobenzenesulfinic acid sodium salt Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 183.16 g/mol | CAS Common Chemistry |
| 183.159 g/mol | RDKit | |
| 184.16 g/mol | chempirical lib | |
| 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 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 182.9891979 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
0 ppm
| 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 = 183.16 g/mol. Edit any field — others recompute live.
