4-(2-methylsulfonylphenyl)benzonitrile

C14H11NO2S — CID 22323113

IUPAC4-(2-methylsulfonylphenyl)benzonitrile
SMILESCS(=O)(=O)c1ccccc1-c1ccc(C#N)cc1
InChIInChI=1S/C14H11NO2S/c1-18(16,17)14-5-3-2-4-13(14)12-8-6-11(10-15)7-9-12/h2-9H,1H3
InChIKeyVKPDVINHTLHZGK-UHFFFAOYSA-N
MW257.31 g/mol
LogP2.63
Rot. Bonds2

About 4-(2-methylsulfonylphenyl)benzonitrile

4-(2-methylsulfonylphenyl)benzonitrile (PubChem CID 22323113) has the molecular formula C14H11NO2S and a molecular weight of 257.31 g/mol. Its IUPAC name is 4-(2-methylsulfonylphenyl)benzonitrile.

Molecular Properties

Compound Name4-(2-methylsulfonylphenyl)benzonitrile
PubChem CID22323113
Molecular FormulaC14H11NO2S
Molecular Weight257.31 g/mol
Exact Mass257.05
IUPAC Name4-(2-methylsulfonylphenyl)benzonitrile
SMILESCS(=O)(=O)c1ccccc1-c1ccc(C#N)cc1
InChIInChI=1S/C14H11NO2S/c1-18(16,17)14-5-3-2-4-13(14)12-8-6-11(10-15)7-9-12/h2-9H,1H3
InChIKeyVKPDVINHTLHZGK-UHFFFAOYSA-N
XLogP2.63
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.31
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methylsulfonylphenyl)benzonitrile?
The IUPAC name of 4-(2-methylsulfonylphenyl)benzonitrile (CID 22323113) is 4-(2-methylsulfonylphenyl)benzonitrile.
What is the SMILES notation for 4-(2-methylsulfonylphenyl)benzonitrile?
The canonical SMILES for 4-(2-methylsulfonylphenyl)benzonitrile is CS(=O)(=O)c1ccccc1-c1ccc(C#N)cc1.
What is the InChIKey of 4-(2-methylsulfonylphenyl)benzonitrile?
The InChIKey is VKPDVINHTLHZGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NO2S/c1-18(16,17)14-5-3-2-4-13(14)12-8-6-11(10-15)7-9-12/h2-9H,1H3.
What are the key properties of 4-(2-methylsulfonylphenyl)benzonitrile?
4-(2-methylsulfonylphenyl)benzonitrile has a molecular weight of 257.31 g/mol, XLogP of 2.63, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylsulfonylphenyl)benzonitrile is sourced from PubChem (CID 22323113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).