2-(3,4-dichlorophenoxy)-5-methylsulfonylbenzonitrile

C14H9Cl2NO3S — CID 514868

IUPAC2-(3,4-dichlorophenoxy)-5-methylsulfonylbenzonitrile
SMILESCS(=O)(=O)c1ccc(Oc2ccc(Cl)c(Cl)c2)c(C#N)c1
InChIInChI=1S/C14H9Cl2NO3S/c1-21(18,19)11-3-5-14(9(6-11)8-17)20-10-2-4-12(15)13(16)7-10/h2-7H,1H3
InChIKeyZDDDJPYIMUKJFD-UHFFFAOYSA-N
MW342.20 g/mol
LogP4.06
Rot. Bonds3

About 2-(3,4-dichlorophenoxy)-5-methylsulfonylbenzonitrile

2-(3,4-dichlorophenoxy)-5-methylsulfonylbenzonitrile (PubChem CID 514868) has the molecular formula C14H9Cl2NO3S and a molecular weight of 342.20 g/mol. Its IUPAC name is 2-(3,4-dichlorophenoxy)-5-methylsulfonylbenzonitrile.

Molecular Properties

Compound Name2-(3,4-dichlorophenoxy)-5-methylsulfonylbenzonitrile
PubChem CID514868
Molecular FormulaC14H9Cl2NO3S
Molecular Weight342.20 g/mol
Exact Mass340.97
IUPAC Name2-(3,4-dichlorophenoxy)-5-methylsulfonylbenzonitrile
SMILESCS(=O)(=O)c1ccc(Oc2ccc(Cl)c(Cl)c2)c(C#N)c1
InChIInChI=1S/C14H9Cl2NO3S/c1-21(18,19)11-3-5-14(9(6-11)8-17)20-10-2-4-12(15)13(16)7-10/h2-7H,1H3
InChIKeyZDDDJPYIMUKJFD-UHFFFAOYSA-N
XLogP4.06
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.20
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenoxy)-5-methylsulfonylbenzonitrile?
The IUPAC name of 2-(3,4-dichlorophenoxy)-5-methylsulfonylbenzonitrile (CID 514868) is 2-(3,4-dichlorophenoxy)-5-methylsulfonylbenzonitrile.
What is the SMILES notation for 2-(3,4-dichlorophenoxy)-5-methylsulfonylbenzonitrile?
The canonical SMILES for 2-(3,4-dichlorophenoxy)-5-methylsulfonylbenzonitrile is CS(=O)(=O)c1ccc(Oc2ccc(Cl)c(Cl)c2)c(C#N)c1.
What is the InChIKey of 2-(3,4-dichlorophenoxy)-5-methylsulfonylbenzonitrile?
The InChIKey is ZDDDJPYIMUKJFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Cl2NO3S/c1-21(18,19)11-3-5-14(9(6-11)8-17)20-10-2-4-12(15)13(16)7-10/h2-7H,1H3.
What are the key properties of 2-(3,4-dichlorophenoxy)-5-methylsulfonylbenzonitrile?
2-(3,4-dichlorophenoxy)-5-methylsulfonylbenzonitrile has a molecular weight of 342.20 g/mol, XLogP of 4.06, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenoxy)-5-methylsulfonylbenzonitrile is sourced from PubChem (CID 514868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).