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Molecule
2-[[(4-Fluorophenyl)Methyl]Sulfonyl]Acetonitrile
CAS: 175276-84-3 · C9H8FNO2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 175276-84-3
- Molecular Formula
- C9H8FNO2S
- Molecular Mass
- 213.23 g/mol
Identifiers
CAS Registry Number
175276-84-3
SMILES
N#CCS(=O)(=O)Cc1ccc(F)cc1
InChI Key
IZEHAEXXALJLQR-UHFFFAOYSA-N
InChI
InChI=1S/C9H8FNO2S/c10-9-3-1-8(2-4-9)7-14(12,13)6-5-11/h1-4H,6-7H2
Names and Synonyms
- 2-[[(4-Fluorophenyl)Methyl]Sulfonyl]Acetonitrile Synonym
- Acetonitrile, 2-[[(4-fluorophenyl)methyl]sulfonyl]- Synonym
- Acetonitrile, [[(4-fluorophenyl)methyl]sulfonyl]- Synonym
- 2-[[(4-Fluorophenyl)methyl]sulfonyl]acetonitrile Synonym
- 2-[(4-Fluorobenzyl)sulfonyl]acetonitrile Synonym
- 2-[(4-Fluorophenyl)methanesulfonyl]acetonitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 213.23 g/mol | CAS Common Chemistry |
| 213.233 g/mol | RDKit | |
| 213.226 g/mol | chempirical lib | |
| Canonical SMILES | N#CCS(=O)(=O)CC1=CC=C(F)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H8FNO2S/c10-9-3-1-8(2-4-9)7-14(12,13)6-5-11/h1-4H,6-7H2 | CAS Common Chemistry |
| InChI Key | InChIKey=IZEHAEXXALJLQR-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-[[(4-Fluorophenyl)methyl]sulfonyl]acetonitrile | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 57.93 Ų | RDKit |
| LogP | 1.26408 | RDKit |
| 1.2641 | RDKit | |
| Molar Refractivity | 49.50380000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 213.025977716 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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 = 213.23 g/mol. Edit any field — others recompute live.
