4-(Methanesulfonylmethyl)benzonitrile - CAS 161417-56-7
Catalog: |
BB060219 |
Product Name: |
4-(Methanesulfonylmethyl)benzonitrile |
CAS: |
161417-56-7 |
Synonyms: |
4-(Methanesulfonylmethyl)benzonitrile; 4-(methylsulfonylmethyl)benzonitrile |
IUPAC Name: | 4-(methylsulfonylmethyl)benzonitrile |
Description: | 4-(Methanesulfonylmethyl)benzonitrile |
Molecular Weight: | 195.24 |
Molecular Formula: | C9H9NO2S |
Canonical SMILES: | CS(=O)(=O)CC1=CC=C(C=C1)C#N |
InChI: | InChI=1S/C9H9NO2S/c1-13(11,12)7-9-4-2-8(6-10)3-5-9/h2-5H,7H2,1H3 |
InChI Key: | PPHUDPUCEPCGDO-UHFFFAOYSA-N |
Complexity: | 298 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 195.0353997 |
Formal Charge: | 0 |
Heavy Atom Count: | 13 |
Hydrogen Bond Acceptor Count: | 3 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 195.0353997 |
Rotatable Bond Count: | 2 |
Topological Polar Surface Area: | 66.3Ų |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 0.8 |
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