2-(3-chloro-4-fluorophenyl)sulfonylpropanenitrile

C9H7ClFNO2S — CID 55208345

IUPAC2-(3-chloro-4-fluorophenyl)sulfonylpropanenitrile
SMILESCC(C#N)S(=O)(=O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C9H7ClFNO2S/c1-6(5-12)15(13,14)7-2-3-9(11)8(10)4-7/h2-4,6H,1H3
InChIKeyWZDHCGJPSNJTKH-UHFFFAOYSA-N
MW247.68 g/mol
LogP2.16
Rot. Bonds2

About 2-(3-chloro-4-fluorophenyl)sulfonylpropanenitrile

2-(3-chloro-4-fluorophenyl)sulfonylpropanenitrile (PubChem CID 55208345) has the molecular formula C9H7ClFNO2S and a molecular weight of 247.68 g/mol. Its IUPAC name is 2-(3-chloro-4-fluorophenyl)sulfonylpropanenitrile.

Molecular Properties

Compound Name2-(3-chloro-4-fluorophenyl)sulfonylpropanenitrile
PubChem CID55208345
Molecular FormulaC9H7ClFNO2S
Molecular Weight247.68 g/mol
Exact Mass246.99
IUPAC Name2-(3-chloro-4-fluorophenyl)sulfonylpropanenitrile
SMILESCC(C#N)S(=O)(=O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C9H7ClFNO2S/c1-6(5-12)15(13,14)7-2-3-9(11)8(10)4-7/h2-4,6H,1H3
InChIKeyWZDHCGJPSNJTKH-UHFFFAOYSA-N
XLogP2.16
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.68
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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2-[(3-chloro-4-fluorophenyl)sulfonylmethyl]-3,3,3-trifluoropropanenitrile
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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-fluorophenyl)sulfonylpropanenitrile?
The IUPAC name of 2-(3-chloro-4-fluorophenyl)sulfonylpropanenitrile (CID 55208345) is 2-(3-chloro-4-fluorophenyl)sulfonylpropanenitrile.
What is the SMILES notation for 2-(3-chloro-4-fluorophenyl)sulfonylpropanenitrile?
The canonical SMILES for 2-(3-chloro-4-fluorophenyl)sulfonylpropanenitrile is CC(C#N)S(=O)(=O)c1ccc(F)c(Cl)c1.
What is the InChIKey of 2-(3-chloro-4-fluorophenyl)sulfonylpropanenitrile?
The InChIKey is WZDHCGJPSNJTKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClFNO2S/c1-6(5-12)15(13,14)7-2-3-9(11)8(10)4-7/h2-4,6H,1H3.
What are the key properties of 2-(3-chloro-4-fluorophenyl)sulfonylpropanenitrile?
2-(3-chloro-4-fluorophenyl)sulfonylpropanenitrile has a molecular weight of 247.68 g/mol, XLogP of 2.16, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-fluorophenyl)sulfonylpropanenitrile is sourced from PubChem (CID 55208345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).