2-chloro-3-[2-chloro-6-[3-chloro-2-(2-chloro-2-cyanoethyl)phenyl]sulfonylphenyl]propanenitrile

C18H12Cl4N2O2S — CID 159461386

IUPAC2-chloro-3-[2-chloro-6-[3-chloro-2-(2-chloro-2-cyanoethyl)phenyl]sulfonylphenyl]propanenitrile
SMILESN#CC(Cl)Cc1c(Cl)cccc1S(=O)(=O)c1cccc(Cl)c1CC(Cl)C#N
InChIInChI=1S/C18H12Cl4N2O2S/c19-11(9-23)7-13-15(21)3-1-5-17(13)27(25,26)18-6-2-4-16(22)14(18)8-12(20)10-24/h1-6,11-12H,7-8H2
InChIKeyLUQDOJDUPOLRDP-UHFFFAOYSA-N
MW462.19 g/mol
LogP5.17
Rot. Bonds6

About 2-chloro-3-[2-chloro-6-[3-chloro-2-(2-chloro-2-cyanoethyl)phenyl]sulfonylphenyl]propanenitrile

2-chloro-3-[2-chloro-6-[3-chloro-2-(2-chloro-2-cyanoethyl)phenyl]sulfonylphenyl]propanenitrile (PubChem CID 159461386) has the molecular formula C18H12Cl4N2O2S and a molecular weight of 462.19 g/mol. Its IUPAC name is 2-chloro-3-[2-chloro-6-[3-chloro-2-(2-chloro-2-cyanoethyl)phenyl]sulfonylphenyl]propanenitrile.

Molecular Properties

Compound Name2-chloro-3-[2-chloro-6-[3-chloro-2-(2-chloro-2-cyanoethyl)phenyl]sulfonylphenyl]propanenitrile
PubChem CID159461386
Molecular FormulaC18H12Cl4N2O2S
Molecular Weight462.19 g/mol
Exact Mass459.94
IUPAC Name2-chloro-3-[2-chloro-6-[3-chloro-2-(2-chloro-2-cyanoethyl)phenyl]sulfonylphenyl]propanenitrile
SMILESN#CC(Cl)Cc1c(Cl)cccc1S(=O)(=O)c1cccc(Cl)c1CC(Cl)C#N
InChIInChI=1S/C18H12Cl4N2O2S/c19-11(9-23)7-13-15(21)3-1-5-17(13)27(25,26)18-6-2-4-16(22)14(18)8-12(20)10-24/h1-6,11-12H,7-8H2
InChIKeyLUQDOJDUPOLRDP-UHFFFAOYSA-N
XLogP5.17
TPSA81.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.19
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-[2-chloro-6-[3-chloro-2-(2-chloro-2-cyanoethyl)phenyl]sulfonylphenyl]propanenitrile?
The IUPAC name of 2-chloro-3-[2-chloro-6-[3-chloro-2-(2-chloro-2-cyanoethyl)phenyl]sulfonylphenyl]propanenitrile (CID 159461386) is 2-chloro-3-[2-chloro-6-[3-chloro-2-(2-chloro-2-cyanoethyl)phenyl]sulfonylphenyl]propanenitrile.
What is the SMILES notation for 2-chloro-3-[2-chloro-6-[3-chloro-2-(2-chloro-2-cyanoethyl)phenyl]sulfonylphenyl]propanenitrile?
The canonical SMILES for 2-chloro-3-[2-chloro-6-[3-chloro-2-(2-chloro-2-cyanoethyl)phenyl]sulfonylphenyl]propanenitrile is N#CC(Cl)Cc1c(Cl)cccc1S(=O)(=O)c1cccc(Cl)c1CC(Cl)C#N.
What is the InChIKey of 2-chloro-3-[2-chloro-6-[3-chloro-2-(2-chloro-2-cyanoethyl)phenyl]sulfonylphenyl]propanenitrile?
The InChIKey is LUQDOJDUPOLRDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12Cl4N2O2S/c19-11(9-23)7-13-15(21)3-1-5-17(13)27(25,26)18-6-2-4-16(22)14(18)8-12(20)10-24/h1-6,11-12H,7-8H2.
What are the key properties of 2-chloro-3-[2-chloro-6-[3-chloro-2-(2-chloro-2-cyanoethyl)phenyl]sulfonylphenyl]propanenitrile?
2-chloro-3-[2-chloro-6-[3-chloro-2-(2-chloro-2-cyanoethyl)phenyl]sulfonylphenyl]propanenitrile has a molecular weight of 462.19 g/mol, XLogP of 5.17, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-[2-chloro-6-[3-chloro-2-(2-chloro-2-cyanoethyl)phenyl]sulfonylphenyl]propanenitrile is sourced from PubChem (CID 159461386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).