2-(Methylsulfonyl)benzonitrile - CAS 89942-56-3
Catalog: |
BB039700 |
Product Name: |
2-(Methylsulfonyl)benzonitrile |
CAS: |
89942-56-3 |
Synonyms: |
2-methylsulfonylbenzonitrile; 2-methylsulfonylbenzonitrile |
IUPAC Name: | 2-methylsulfonylbenzonitrile |
Description: | 2-(Methylsulfonyl)benzonitrile (CAS# 89942-56-3) is a useful research chemical. |
Molecular Weight: | 181.21 |
Molecular Formula: | C8H7NO2S |
Canonical SMILES: | CS(=O)(=O)C1=CC=CC=C1C#N |
InChI: | InChI=1S/C8H7NO2S/c1-12(10,11)8-5-3-2-4-7(8)6-9/h2-5H,1H3 |
InChI Key: | SLNZDFDPYBTIHA-UHFFFAOYSA-N |
Boiling Point: | 404.425 ℃ at 760 mmHg |
Density: | 1.33 g/cm3 |
LogP: | 2.04258 |
Publication Number | Title | Priority Date |
CN-109134321-A | A kind of preparation method of mesotrione intermediate | 20181022 |
AU-2018317828-A1 | Macrocyclic MCL-1 inhibitors and methods of use | 20170815 |
AU-2018317836-A1 | Macrocyclic MCL-1 inhibitors and methods of use | 20170815 |
EP-3668503-A1 | Macrocyclic mcl-1 inhibitors and methods of use | 20170815 |
EP-3668504-A1 | Macrocyclic mcl-1 inhibitors and methods of use | 20170815 |
Complexity: | 293 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 181.01974964 |
Formal Charge: | 0 |
Heavy Atom Count: | 12 |
Hydrogen Bond Acceptor Count: | 3 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 181.01974964 |
Rotatable Bond Count: | 1 |
Topological Polar Surface Area: | 66.3 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 0.9 |
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