2-(4-fluorophenyl)sulfonylacetonitrile

C8H6FNO2S — CID 565732

IUPAC2-(4-fluorophenyl)sulfonylacetonitrile
SMILESN#CCS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C8H6FNO2S/c9-7-1-3-8(4-2-7)13(11,12)6-5-10/h1-4H,6H2
InChIKeyWBXJZTLPEMITJL-UHFFFAOYSA-N
MW199.21 g/mol
LogP1.12
Rot. Bonds2

About 2-(4-fluorophenyl)sulfonylacetonitrile

2-(4-fluorophenyl)sulfonylacetonitrile (PubChem CID 565732) has the molecular formula C8H6FNO2S and a molecular weight of 199.21 g/mol. Its IUPAC name is 2-(4-fluorophenyl)sulfonylacetonitrile.

Molecular Properties

Compound Name2-(4-fluorophenyl)sulfonylacetonitrile
PubChem CID565732
Molecular FormulaC8H6FNO2S
Molecular Weight199.21 g/mol
Exact Mass199.01
IUPAC Name2-(4-fluorophenyl)sulfonylacetonitrile
SMILESN#CCS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C8H6FNO2S/c9-7-1-3-8(4-2-7)13(11,12)6-5-10/h1-4H,6H2
InChIKeyWBXJZTLPEMITJL-UHFFFAOYSA-N
XLogP1.12
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)sulfonylacetonitrile?
The IUPAC name of 2-(4-fluorophenyl)sulfonylacetonitrile (CID 565732) is 2-(4-fluorophenyl)sulfonylacetonitrile.
What is the SMILES notation for 2-(4-fluorophenyl)sulfonylacetonitrile?
The canonical SMILES for 2-(4-fluorophenyl)sulfonylacetonitrile is N#CCS(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 2-(4-fluorophenyl)sulfonylacetonitrile?
The InChIKey is WBXJZTLPEMITJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6FNO2S/c9-7-1-3-8(4-2-7)13(11,12)6-5-10/h1-4H,6H2.
What are the key properties of 2-(4-fluorophenyl)sulfonylacetonitrile?
2-(4-fluorophenyl)sulfonylacetonitrile has a molecular weight of 199.21 g/mol, XLogP of 1.12, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)sulfonylacetonitrile is sourced from PubChem (CID 565732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).