2-[(2,6-dichlorophenyl)methylsulfonyl]benzonitrile

C14H9Cl2NO2S — CID 20755874

IUPAC2-[(2,6-dichlorophenyl)methylsulfonyl]benzonitrile
SMILESN#Cc1ccccc1S(=O)(=O)Cc1c(Cl)cccc1Cl
InChIInChI=1S/C14H9Cl2NO2S/c15-12-5-3-6-13(16)11(12)9-20(18,19)14-7-2-1-4-10(14)8-17/h1-7H,9H2
InChIKeyOUQRGKSRCWDECX-UHFFFAOYSA-N
MW326.20 g/mol
LogP3.84
Rot. Bonds3

About 2-[(2,6-dichlorophenyl)methylsulfonyl]benzonitrile

2-[(2,6-dichlorophenyl)methylsulfonyl]benzonitrile (PubChem CID 20755874) has the molecular formula C14H9Cl2NO2S and a molecular weight of 326.20 g/mol. Its IUPAC name is 2-[(2,6-dichlorophenyl)methylsulfonyl]benzonitrile.

Molecular Properties

Compound Name2-[(2,6-dichlorophenyl)methylsulfonyl]benzonitrile
PubChem CID20755874
Molecular FormulaC14H9Cl2NO2S
Molecular Weight326.20 g/mol
Exact Mass324.97
IUPAC Name2-[(2,6-dichlorophenyl)methylsulfonyl]benzonitrile
SMILESN#Cc1ccccc1S(=O)(=O)Cc1c(Cl)cccc1Cl
InChIInChI=1S/C14H9Cl2NO2S/c15-12-5-3-6-13(16)11(12)9-20(18,19)14-7-2-1-4-10(14)8-17/h1-7H,9H2
InChIKeyOUQRGKSRCWDECX-UHFFFAOYSA-N
XLogP3.84
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.20
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-[(2,6-dichlorophenyl)methylsulfonyl]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 2-[(2,6-dichlorophenyl)methylsulfonyl]benzonitrile?
The IUPAC name of 2-[(2,6-dichlorophenyl)methylsulfonyl]benzonitrile (CID 20755874) is 2-[(2,6-dichlorophenyl)methylsulfonyl]benzonitrile.
What is the SMILES notation for 2-[(2,6-dichlorophenyl)methylsulfonyl]benzonitrile?
The canonical SMILES for 2-[(2,6-dichlorophenyl)methylsulfonyl]benzonitrile is N#Cc1ccccc1S(=O)(=O)Cc1c(Cl)cccc1Cl.
What is the InChIKey of 2-[(2,6-dichlorophenyl)methylsulfonyl]benzonitrile?
The InChIKey is OUQRGKSRCWDECX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Cl2NO2S/c15-12-5-3-6-13(16)11(12)9-20(18,19)14-7-2-1-4-10(14)8-17/h1-7H,9H2.
What are the key properties of 2-[(2,6-dichlorophenyl)methylsulfonyl]benzonitrile?
2-[(2,6-dichlorophenyl)methylsulfonyl]benzonitrile has a molecular weight of 326.20 g/mol, XLogP of 3.84, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,6-dichlorophenyl)methylsulfonyl]benzonitrile is sourced from PubChem (CID 20755874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).