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Molecule
2-[[[3-(Trifluoromethyl)Phenyl]Methyl]Sulfonyl]Acetonitrile
CAS: 175276-81-0 · C10H8F3NO2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 175276-81-0
- Molecular Formula
- C10H8F3NO2S
- Molecular Mass
- 263.24 g/mol
Identifiers
CAS Registry Number
175276-81-0
SMILES
N#CCS(=O)(=O)Cc1cccc(C(F)(F)F)c1
InChI Key
MXAFRLGCENSSSL-UHFFFAOYSA-N
InChI
InChI=1S/C10H8F3NO2S/c11-10(12,13)9-3-1-2-8(6-9)7-17(15,16)5-4-14/h1-3,6H,5,7H2
Names and Synonyms
- 2-[[[3-(Trifluoromethyl)Phenyl]Methyl]Sulfonyl]Acetonitrile Synonym
- Acetonitrile, 2-[[[3-(trifluoromethyl)phenyl]methyl]sulfonyl]- Synonym
- Acetonitrile, [[[3-(trifluoromethyl)phenyl]methyl]sulfonyl]- Synonym
- 2-[[[3-(Trifluoromethyl)phenyl]methyl]sulfonyl]acetonitrile Synonym
- [[3-(Trifluoromethyl)benzyl]sulfonyl]acetonitrile Synonym
- 2-((3-(Trifluoromethyl)benzyl)sulfonyl)acetonitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 263.24 g/mol | CAS Common Chemistry |
| 263.23999999999995 g/mol | RDKit | |
| 263.233 g/mol | chempirical lib | |
| Canonical SMILES | N#CCS(=O)(=O)CC1=CC=CC(=C1)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C10H8F3NO2S/c11-10(12,13)9-3-1-2-8(6-9)7-17(15,16)5-4-14/h1-3,6H,5,7H2 | CAS Common Chemistry |
| InChI Key | InChIKey=MXAFRLGCENSSSL-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-[[[3-(Trifluoromethyl)phenyl]methyl]sulfonyl]acetonitrile | CAS Common Chemistry |
| Heavy Atom Count | 17 | 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 | 2.1437800000000005 | RDKit |
| 2.1438 | RDKit | |
| Molar Refractivity | 54.54780000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3 | RDKit |
| Exact Mass | 263.022784156 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.
External Resources
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MW = 263.24 g/mol. Edit any field — others recompute live.
