2-(3,3,3-Trifluoropropylsulfonyl)propionitrile

C6H8F3NO2S — CID 57788363

IUPAC2-(3,3,3-trifluoropropylsulfonyl)propanenitrile
SMILESCC(C#N)S(=O)(=O)CCC(F)(F)F
InChIInChI=1S/C6H8F3NO2S/c1-5(4-10)13(11,12)3-2-6(7,8)9/h5H,2-3H2,1H3
InChIKeyZSFASHGQGYBEKH-UHFFFAOYSA-N
MW215.20 g/mol
LogP1.30
Rot. Bonds3

About 2-(3,3,3-Trifluoropropylsulfonyl)propionitrile

2-(3,3,3-Trifluoropropylsulfonyl)propionitrile (PubChem CID 57788363) has the molecular formula C6H8F3NO2S and a molecular weight of 215.20 g/mol. Its IUPAC name is 2-(3,3,3-trifluoropropylsulfonyl)propanenitrile.

Molecular Properties

Compound Name2-(3,3,3-Trifluoropropylsulfonyl)propionitrile
PubChem CID57788363
Molecular FormulaC6H8F3NO2S
Molecular Weight215.20 g/mol
Exact Mass215.02
IUPAC Name2-(3,3,3-trifluoropropylsulfonyl)propanenitrile
SMILESCC(C#N)S(=O)(=O)CCC(F)(F)F
InChIInChI=1S/C6H8F3NO2S/c1-5(4-10)13(11,12)3-2-6(7,8)9/h5H,2-3H2,1H3
InChIKeyZSFASHGQGYBEKH-UHFFFAOYSA-N
XLogP1.30
TPSA66.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms13
Complexity305

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.20
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(Propane-1-sulfonyl)acetonitrile
CID 519441
2-(Butane-1-sulfonyl)acetonitrile
CID 20388026
(1,1,2,2,3,3,4,4,4-Nonafluorobutane-1-sulfonyl)acetonitrile
CID 12590821
Cambridge id 5104092
CID 2172831
3-(Propane-1-sulfonyl)propanenitrile
CID 39235732
3-Butylsulfonylpropanenitrile
CID 64692851
5,5,5-Trifluoro-2-(3,3,3-trifluoropropylsulfonyl)pentanenitrile
CID 16112874
2-(3,3,4,4,4-Pentafluoro-butane-1-sulfonyl)-4-trifluoromethylsulfanyl-butyronitrile
CID 52950736
2-(3,3,3-Trifluoropropylsulfonyl)acetonitrile
CID 57425671
(3,3,4,4,4-Pentafluorobutylsulfonyl)acetonitrile
CID 57425691
(3,3,4,4,5,5,5-Heptafluoro-pentane-1-sulfonyl)-acetonitrile
CID 57425695
5,5,6,6,6-Pentafluoro-2-(3,3,4,4,5,5,5-heptafluoropentylsulfonyl)hexanenitrile
CID 57788348

Frequently Asked Questions

What is the IUPAC name of 2-(3,3,3-Trifluoropropylsulfonyl)propionitrile?
The IUPAC name of 2-(3,3,3-Trifluoropropylsulfonyl)propionitrile (CID 57788363) is 2-(3,3,3-trifluoropropylsulfonyl)propanenitrile.
What is the SMILES notation for 2-(3,3,3-Trifluoropropylsulfonyl)propionitrile?
The canonical SMILES for 2-(3,3,3-Trifluoropropylsulfonyl)propionitrile is CC(C#N)S(=O)(=O)CCC(F)(F)F.
What is the InChIKey of 2-(3,3,3-Trifluoropropylsulfonyl)propionitrile?
The InChIKey is ZSFASHGQGYBEKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8F3NO2S/c1-5(4-10)13(11,12)3-2-6(7,8)9/h5H,2-3H2,1H3.
What are the key properties of 2-(3,3,3-Trifluoropropylsulfonyl)propionitrile?
2-(3,3,3-Trifluoropropylsulfonyl)propionitrile has a molecular weight of 215.20 g/mol, XLogP of 1.30, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3,3-Trifluoropropylsulfonyl)propionitrile is sourced from PubChem (CID 57788363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).