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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
Names and Synonyms:
2-[[(4-Fluorophenyl)Methyl]Sulfonyl]-N-Hydroxyethanimidamide
Ethanimidamide, 2-[[(4-fluorophenyl)methyl]sulfonyl]-N-hydroxy-
2-[[(4-Fluorophenyl)methyl]sulfonyl]-N-hydroxyethanimidamide
2-((4-Fluorobenzyl)sulfonyl)-N-hydroxyacetimidamide
2-(4-Fluorobenzylsulphonyl)acetamidoxime
2-((4-Fluorobenzyl)sulfonyl)-N′-hydroxyacetimidamide
Identifiers:
SMILES:
N=C(CS(=O)(=O)Cc1ccc(F)cc1)NO
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)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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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 |
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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 | 246.26 g/mol | CAS Common Chemistry |
| 246.26300000000003 g/mol | RDKit | |
| 246.047441432 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 56.53970000000001 | RDKit |
