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Molecule
2-[[Bis(4-Fluorophenyl)Methyl]Sulfinyl]-N-Hydroxyacetamide
CAS: 90212-80-9 · C15H13F2NO3S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 90212-80-9
- Molecular Formula
- C15H13F2NO3S
- Molecular Mass
- 325.34 g/mol
Identifiers
CAS Registry Number
90212-80-9
SMILES
O=S(CC(O)=NO)C(c1ccc(F)cc1)c1ccc(F)cc1
InChI Key
VKGUUSVYPXTWMA-UHFFFAOYSA-N
InChI
InChI=1S/C15H13F2NO3S/c16-12-5-1-10(2-6-12)15(22(21)9-14(19)18-20)11-3-7-13(17)8-4-11/h1-8,15,20H,9H2,(H,18,19)
Names and Synonyms
- 2-[[Bis(4-Fluorophenyl)Methyl]Sulfinyl]-N-Hydroxyacetamide Systematic Name
- Acetamide, 2-[[bis(4-fluorophenyl)methyl]sulfinyl]-N-hydroxy- Synonym
- 2-[[Bis(4-fluorophenyl)methyl]sulfinyl]-N-hydroxyacetamide Synonym
- Fladrafinil Synonym
- CRL 40,941 Synonym
- Fluorafinil Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 325.34 g/mol | CAS Common Chemistry |
| 325.336 g/mol | RDKit | |
| 325.329 g/mol | chempirical lib | |
| Canonical SMILES | O=C(NO)CS(=O)C(C1=CC=C(F)C=C1)C2=CC=C(F)C=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C15H13F2NO3S/c16-12-5-1-10(2-6-12)15(22(21)9-14(19)18-20)11-3-7-13(17)8-4-11/h1-8,15,20H,9H2,(H,18,19) | CAS Common Chemistry |
| InChI Key | InChIKey=VKGUUSVYPXTWMA-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-[[Bis(4-fluorophenyl)methyl]sulfinyl]-N-hydroxyacetamide | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 69.89 Ų | RDKit |
| LogP | 3.148600000000002 | RDKit |
| 3.1486 | RDKit | |
| 3.11 | chempirical lib | |
| Molar Refractivity | 79.50270000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1333 | RDKit |
| 0.13 | chempirical lib | |
| Exact Mass | 325.058420716 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| 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.
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MW = 325.34 g/mol. Edit any field — others recompute live.
