2-(3,3,3-trifluoropropylsulfonyl)acetonitrile

C5H6F3NO2S — CID 57425671

IUPAC2-(3,3,3-trifluoropropylsulfonyl)acetonitrile
SMILESN#CCS(=O)(=O)CCC(F)(F)F
InChIInChI=1S/C5H6F3NO2S/c6-5(7,8)1-3-12(10,11)4-2-9/h1,3-4H2
InChIKeyHBHYGSANHVJXGH-UHFFFAOYSA-N
MW201.17 g/mol
LogP0.88
Rot. Bonds3

About 2-(3,3,3-trifluoropropylsulfonyl)acetonitrile

2-(3,3,3-trifluoropropylsulfonyl)acetonitrile (PubChem CID 57425671) has the molecular formula C5H6F3NO2S and a molecular weight of 201.17 g/mol. Its IUPAC name is 2-(3,3,3-trifluoropropylsulfonyl)acetonitrile.

Molecular Properties

Compound Name2-(3,3,3-trifluoropropylsulfonyl)acetonitrile
PubChem CID57425671
Molecular FormulaC5H6F3NO2S
Molecular Weight201.17 g/mol
Exact Mass201.01
IUPAC Name2-(3,3,3-trifluoropropylsulfonyl)acetonitrile
SMILESN#CCS(=O)(=O)CCC(F)(F)F
InChIInChI=1S/C5H6F3NO2S/c6-5(7,8)1-3-12(10,11)4-2-9/h1,3-4H2
InChIKeyHBHYGSANHVJXGH-UHFFFAOYSA-N
XLogP0.88
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.17
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3,3,3-trifluoropropylsulfonyl)acetonitrile?
The IUPAC name of 2-(3,3,3-trifluoropropylsulfonyl)acetonitrile (CID 57425671) is 2-(3,3,3-trifluoropropylsulfonyl)acetonitrile.
What is the SMILES notation for 2-(3,3,3-trifluoropropylsulfonyl)acetonitrile?
The canonical SMILES for 2-(3,3,3-trifluoropropylsulfonyl)acetonitrile is N#CCS(=O)(=O)CCC(F)(F)F.
What is the InChIKey of 2-(3,3,3-trifluoropropylsulfonyl)acetonitrile?
The InChIKey is HBHYGSANHVJXGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6F3NO2S/c6-5(7,8)1-3-12(10,11)4-2-9/h1,3-4H2.
What are the key properties of 2-(3,3,3-trifluoropropylsulfonyl)acetonitrile?
2-(3,3,3-trifluoropropylsulfonyl)acetonitrile has a molecular weight of 201.17 g/mol, XLogP of 0.88, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3,3-trifluoropropylsulfonyl)acetonitrile is sourced from PubChem (CID 57425671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).