4-(4-methylsulfonylphenoxy)benzonitrile

C14H11NO3S — CID 514876

IUPAC4-(4-methylsulfonylphenoxy)benzonitrile
SMILESCS(=O)(=O)c1ccc(Oc2ccc(C#N)cc2)cc1
InChIInChI=1S/C14H11NO3S/c1-19(16,17)14-8-6-13(7-9-14)18-12-4-2-11(10-15)3-5-12/h2-9H,1H3
InChIKeyAMBZZIOOUCCXPP-UHFFFAOYSA-N
MW273.31 g/mol
LogP2.75
Rot. Bonds3

About 4-(4-methylsulfonylphenoxy)benzonitrile

4-(4-methylsulfonylphenoxy)benzonitrile (PubChem CID 514876) has the molecular formula C14H11NO3S and a molecular weight of 273.31 g/mol. Its IUPAC name is 4-(4-methylsulfonylphenoxy)benzonitrile.

Molecular Properties

Compound Name4-(4-methylsulfonylphenoxy)benzonitrile
PubChem CID514876
Molecular FormulaC14H11NO3S
Molecular Weight273.31 g/mol
Exact Mass273.05
IUPAC Name4-(4-methylsulfonylphenoxy)benzonitrile
SMILESCS(=O)(=O)c1ccc(Oc2ccc(C#N)cc2)cc1
InChIInChI=1S/C14H11NO3S/c1-19(16,17)14-8-6-13(7-9-14)18-12-4-2-11(10-15)3-5-12/h2-9H,1H3
InChIKeyAMBZZIOOUCCXPP-UHFFFAOYSA-N
XLogP2.75
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.31
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-(4-methylsulfonylphenoxy)benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylsulfonylphenoxy)benzonitrile?
The IUPAC name of 4-(4-methylsulfonylphenoxy)benzonitrile (CID 514876) is 4-(4-methylsulfonylphenoxy)benzonitrile.
What is the SMILES notation for 4-(4-methylsulfonylphenoxy)benzonitrile?
The canonical SMILES for 4-(4-methylsulfonylphenoxy)benzonitrile is CS(=O)(=O)c1ccc(Oc2ccc(C#N)cc2)cc1.
What is the InChIKey of 4-(4-methylsulfonylphenoxy)benzonitrile?
The InChIKey is AMBZZIOOUCCXPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NO3S/c1-19(16,17)14-8-6-13(7-9-14)18-12-4-2-11(10-15)3-5-12/h2-9H,1H3.
What are the key properties of 4-(4-methylsulfonylphenoxy)benzonitrile?
4-(4-methylsulfonylphenoxy)benzonitrile has a molecular weight of 273.31 g/mol, XLogP of 2.75, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylsulfonylphenoxy)benzonitrile is sourced from PubChem (CID 514876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).