2-(trifluoromethylsulfonyl)benzonitrile

C8H4F3NO2S — CID 23154342

IUPAC2-(trifluoromethylsulfonyl)benzonitrile
SMILESN#Cc1ccccc1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C8H4F3NO2S/c9-8(10,11)15(13,14)7-4-2-1-3-6(7)5-12/h1-4H
InChIKeyIEPNKMQDACVUDV-UHFFFAOYSA-N
MW235.19 g/mol
LogP1.85
Rot. Bonds1

About 2-(trifluoromethylsulfonyl)benzonitrile

2-(trifluoromethylsulfonyl)benzonitrile (PubChem CID 23154342) has the molecular formula C8H4F3NO2S and a molecular weight of 235.19 g/mol. Its IUPAC name is 2-(trifluoromethylsulfonyl)benzonitrile.

Molecular Properties

Compound Name2-(trifluoromethylsulfonyl)benzonitrile
PubChem CID23154342
Molecular FormulaC8H4F3NO2S
Molecular Weight235.19 g/mol
Exact Mass234.99
IUPAC Name2-(trifluoromethylsulfonyl)benzonitrile
SMILESN#Cc1ccccc1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C8H4F3NO2S/c9-8(10,11)15(13,14)7-4-2-1-3-6(7)5-12/h1-4H
InChIKeyIEPNKMQDACVUDV-UHFFFAOYSA-N
XLogP1.85
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.19
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(trifluoromethylsulfonyl)benzonitrile?
The IUPAC name of 2-(trifluoromethylsulfonyl)benzonitrile (CID 23154342) is 2-(trifluoromethylsulfonyl)benzonitrile.
What is the SMILES notation for 2-(trifluoromethylsulfonyl)benzonitrile?
The canonical SMILES for 2-(trifluoromethylsulfonyl)benzonitrile is N#Cc1ccccc1S(=O)(=O)C(F)(F)F.
What is the InChIKey of 2-(trifluoromethylsulfonyl)benzonitrile?
The InChIKey is IEPNKMQDACVUDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4F3NO2S/c9-8(10,11)15(13,14)7-4-2-1-3-6(7)5-12/h1-4H.
What are the key properties of 2-(trifluoromethylsulfonyl)benzonitrile?
2-(trifluoromethylsulfonyl)benzonitrile has a molecular weight of 235.19 g/mol, XLogP of 1.85, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trifluoromethylsulfonyl)benzonitrile is sourced from PubChem (CID 23154342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).