4-Methanesulfonyl-2-(trifluoromethyl)benzonitrile - CAS 1951441-73-8
Catalog: |
BB060213 |
Product Name: |
4-Methanesulfonyl-2-(trifluoromethyl)benzonitrile |
CAS: |
1951441-73-8 |
Synonyms: |
4-(Methylsulfonyl)-2-(trifluoromethyl)benzonitrile; 4-Methanesulfonyl-2-(trifluoromethyl)benzonitrile; 4-methylsulfonyl-2-(trifluoromethyl)benzonitrile |
IUPAC Name: | 4-methylsulfonyl-2-(trifluoromethyl)benzonitrile |
Description: | 4-Methanesulfonyl-2-(trifluoromethyl)benzonitrile |
Molecular Weight: | 249.21 |
Molecular Formula: | C9H6F3NO2S |
Canonical SMILES: | CS(=O)(=O)C1=CC(=C(C=C1)C#N)C(F)(F)F |
InChI: | InChI=1S/C9H6F3NO2S/c1-16(14,15)7-3-2-6(5-13)8(4-7)9(10,11)12/h2-4H,1H3 |
InChI Key: | GIZDLYRVBVGYPN-UHFFFAOYSA-N |
Complexity: | 401 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 249.00713409 |
Formal Charge: | 0 |
Heavy Atom Count: | 16 |
Hydrogen Bond Acceptor Count: | 6 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 249.00713409 |
Rotatable Bond Count: | 1 |
Topological Polar Surface Area: | 66.3Ų |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.8 |
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