3-(2-fluorophenyl)sulfonylpropanenitrile

C9H8FNO2S — CID 594342

IUPAC3-(2-fluorophenyl)sulfonylpropanenitrile
SMILESN#CCCS(=O)(=O)c1ccccc1F
InChIInChI=1S/C9H8FNO2S/c10-8-4-1-2-5-9(8)14(12,13)7-3-6-11/h1-2,4-5H,3,7H2
InChIKeySNIYBIZRVFEKFX-UHFFFAOYSA-N
MW213.23 g/mol
LogP1.51
Rot. Bonds3

About 3-(2-fluorophenyl)sulfonylpropanenitrile

3-(2-fluorophenyl)sulfonylpropanenitrile (PubChem CID 594342) has the molecular formula C9H8FNO2S and a molecular weight of 213.23 g/mol. Its IUPAC name is 3-(2-fluorophenyl)sulfonylpropanenitrile.

Molecular Properties

Compound Name3-(2-fluorophenyl)sulfonylpropanenitrile
PubChem CID594342
Molecular FormulaC9H8FNO2S
Molecular Weight213.23 g/mol
Exact Mass213.03
IUPAC Name3-(2-fluorophenyl)sulfonylpropanenitrile
SMILESN#CCCS(=O)(=O)c1ccccc1F
InChIInChI=1S/C9H8FNO2S/c10-8-4-1-2-5-9(8)14(12,13)7-3-6-11/h1-2,4-5H,3,7H2
InChIKeySNIYBIZRVFEKFX-UHFFFAOYSA-N
XLogP1.51
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.23
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2-fluorophenyl)sulfonylpropanenitrile?
The IUPAC name of 3-(2-fluorophenyl)sulfonylpropanenitrile (CID 594342) is 3-(2-fluorophenyl)sulfonylpropanenitrile.
What is the SMILES notation for 3-(2-fluorophenyl)sulfonylpropanenitrile?
The canonical SMILES for 3-(2-fluorophenyl)sulfonylpropanenitrile is N#CCCS(=O)(=O)c1ccccc1F.
What is the InChIKey of 3-(2-fluorophenyl)sulfonylpropanenitrile?
The InChIKey is SNIYBIZRVFEKFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8FNO2S/c10-8-4-1-2-5-9(8)14(12,13)7-3-6-11/h1-2,4-5H,3,7H2.
What are the key properties of 3-(2-fluorophenyl)sulfonylpropanenitrile?
3-(2-fluorophenyl)sulfonylpropanenitrile has a molecular weight of 213.23 g/mol, XLogP of 1.51, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluorophenyl)sulfonylpropanenitrile is sourced from PubChem (CID 594342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).