4-[2-(4-chlorophenyl)sulfonyl-2-cyanoethenyl]benzonitrile

C16H9ClN2O2S — CID 3589662

IUPAC4-[2-(4-chlorophenyl)sulfonyl-2-cyanoethenyl]benzonitrile
SMILESN#CC(=Cc1ccc(C#N)cc1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C16H9ClN2O2S/c17-14-5-7-15(8-6-14)22(20,21)16(11-19)9-12-1-3-13(10-18)4-2-12/h1-9H
InChIKeyRRIBEDFYPWSTDI-UHFFFAOYSA-N
MW328.78 g/mol
LogP3.55
Rot. Bonds3

About 4-[2-(4-chlorophenyl)sulfonyl-2-cyanoethenyl]benzonitrile

4-[2-(4-chlorophenyl)sulfonyl-2-cyanoethenyl]benzonitrile (PubChem CID 3589662) has the molecular formula C16H9ClN2O2S and a molecular weight of 328.78 g/mol. Its IUPAC name is 4-[2-(4-chlorophenyl)sulfonyl-2-cyanoethenyl]benzonitrile.

Molecular Properties

Compound Name4-[2-(4-chlorophenyl)sulfonyl-2-cyanoethenyl]benzonitrile
PubChem CID3589662
Molecular FormulaC16H9ClN2O2S
Molecular Weight328.78 g/mol
Exact Mass328.01
IUPAC Name4-[2-(4-chlorophenyl)sulfonyl-2-cyanoethenyl]benzonitrile
SMILESN#CC(=Cc1ccc(C#N)cc1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C16H9ClN2O2S/c17-14-5-7-15(8-6-14)22(20,21)16(11-19)9-12-1-3-13(10-18)4-2-12/h1-9H
InChIKeyRRIBEDFYPWSTDI-UHFFFAOYSA-N
XLogP3.55
TPSA81.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.78
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-chlorophenyl)sulfonyl-2-cyanoethenyl]benzonitrile?
The IUPAC name of 4-[2-(4-chlorophenyl)sulfonyl-2-cyanoethenyl]benzonitrile (CID 3589662) is 4-[2-(4-chlorophenyl)sulfonyl-2-cyanoethenyl]benzonitrile.
What is the SMILES notation for 4-[2-(4-chlorophenyl)sulfonyl-2-cyanoethenyl]benzonitrile?
The canonical SMILES for 4-[2-(4-chlorophenyl)sulfonyl-2-cyanoethenyl]benzonitrile is N#CC(=Cc1ccc(C#N)cc1)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 4-[2-(4-chlorophenyl)sulfonyl-2-cyanoethenyl]benzonitrile?
The InChIKey is RRIBEDFYPWSTDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9ClN2O2S/c17-14-5-7-15(8-6-14)22(20,21)16(11-19)9-12-1-3-13(10-18)4-2-12/h1-9H.
What are the key properties of 4-[2-(4-chlorophenyl)sulfonyl-2-cyanoethenyl]benzonitrile?
4-[2-(4-chlorophenyl)sulfonyl-2-cyanoethenyl]benzonitrile has a molecular weight of 328.78 g/mol, XLogP of 3.55, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-chlorophenyl)sulfonyl-2-cyanoethenyl]benzonitrile is sourced from PubChem (CID 3589662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).