2-(trifluoromethylsulfonyl)propanedinitrile

C4HF3N2O2S — CID 12010419

IUPAC2-(trifluoromethylsulfonyl)propanedinitrile
SMILESN#CC(C#N)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C4HF3N2O2S/c5-4(6,7)12(10,11)3(1-8)2-9/h3H
InChIKeyNTHURWNGZKRIPV-UHFFFAOYSA-N
MW198.12 g/mol
LogP0.34
Rot. Bonds1

About 2-(trifluoromethylsulfonyl)propanedinitrile

2-(trifluoromethylsulfonyl)propanedinitrile (PubChem CID 12010419) has the molecular formula C4HF3N2O2S and a molecular weight of 198.12 g/mol. Its IUPAC name is 2-(trifluoromethylsulfonyl)propanedinitrile.

Molecular Properties

Compound Name2-(trifluoromethylsulfonyl)propanedinitrile
PubChem CID12010419
Molecular FormulaC4HF3N2O2S
Molecular Weight198.12 g/mol
Exact Mass197.97
IUPAC Name2-(trifluoromethylsulfonyl)propanedinitrile
SMILESN#CC(C#N)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C4HF3N2O2S/c5-4(6,7)12(10,11)3(1-8)2-9/h3H
InChIKeyNTHURWNGZKRIPV-UHFFFAOYSA-N
XLogP0.34
TPSA81.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.12
LogP ≤ 50.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(trifluoromethylsulfonyl)propanedinitrile?
The IUPAC name of 2-(trifluoromethylsulfonyl)propanedinitrile (CID 12010419) is 2-(trifluoromethylsulfonyl)propanedinitrile.
What is the SMILES notation for 2-(trifluoromethylsulfonyl)propanedinitrile?
The canonical SMILES for 2-(trifluoromethylsulfonyl)propanedinitrile is N#CC(C#N)S(=O)(=O)C(F)(F)F.
What is the InChIKey of 2-(trifluoromethylsulfonyl)propanedinitrile?
The InChIKey is NTHURWNGZKRIPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C4HF3N2O2S/c5-4(6,7)12(10,11)3(1-8)2-9/h3H.
What are the key properties of 2-(trifluoromethylsulfonyl)propanedinitrile?
2-(trifluoromethylsulfonyl)propanedinitrile has a molecular weight of 198.12 g/mol, XLogP of 0.34, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trifluoromethylsulfonyl)propanedinitrile is sourced from PubChem (CID 12010419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).