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Molecule
2-[[(4-Fluorophenyl)Methyl]Sulfonyl]-N-Hydroxyethanimidamide
CAS: 175276-85-4 · C9H11FN2O3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 175276-85-4
- Molecular Formula
- C9H11FN2O3S
- Molecular Mass
- 246.26 g/mol
Identifiers
CAS Registry Number
175276-85-4
SMILES
N=C(CS(=O)(=O)Cc1ccc(F)cc1)NO
InChI Key
AVDGZDWBPJLTHN-UHFFFAOYSA-N
InChI
InChI=1S/C9H11FN2O3S/c10-8-3-1-7(2-4-8)5-16(14,15)6-9(11)12-13/h1-4,13H,5-6H2,(H2,11,12)
Names and Synonyms
- 2-[[(4-Fluorophenyl)Methyl]Sulfonyl]-N-Hydroxyethanimidamide Synonym
- Ethanimidamide, 2-[[(4-fluorophenyl)methyl]sulfonyl]-N-hydroxy- Synonym
- 2-[[(4-Fluorophenyl)methyl]sulfonyl]-N-hydroxyethanimidamide Synonym
- 2-((4-Fluorobenzyl)sulfonyl)-N-hydroxyacetimidamide Synonym
- 2-(4-Fluorobenzylsulphonyl)acetamidoxime Synonym
- 2-((4-Fluorobenzyl)sulfonyl)-N′-hydroxyacetimidamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 246.26 g/mol | CAS Common Chemistry |
| 246.26300000000003 g/mol | RDKit | |
| 246.263 g/mol | RDKit | |
| 246.256 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(CC1=CC=C(F)C=C1)CC(=N)NO | CAS Common Chemistry |
| InChI | InChI=1S/C9H11FN2O3S/c10-8-3-1-7(2-4-8)5-16(14,15)6-9(11)12-13/h1-4,13H,5-6H2,(H2,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=AVDGZDWBPJLTHN-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-[[(4-Fluorophenyl)methyl]sulfonyl]-N-hydroxyethanimidamide | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 90.25 Ų | RDKit |
| LogP | 0.69657 | RDKit |
| 0.6966 | RDKit | |
| Molar Refractivity | 56.53970000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 246.047441432 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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 = 246.26 g/mol. Edit any field — others recompute live.
