2-(3,3,4,4,4-pentafluorobutylsulfonyl)acetonitrile

C6H6F5NO2S — CID 57425691

IUPAC2-(3,3,4,4,4-pentafluorobutylsulfonyl)acetonitrile
SMILESN#CCS(=O)(=O)CCC(F)(F)C(F)(F)F
InChIInChI=1S/C6H6F5NO2S/c7-5(8,6(9,10)11)1-3-15(13,14)4-2-12/h1,3-4H2
InChIKeyFGFIOLHGIPHUFK-UHFFFAOYSA-N
MW251.18 g/mol
LogP1.51
Rot. Bonds4

About 2-(3,3,4,4,4-pentafluorobutylsulfonyl)acetonitrile

2-(3,3,4,4,4-pentafluorobutylsulfonyl)acetonitrile (PubChem CID 57425691) has the molecular formula C6H6F5NO2S and a molecular weight of 251.18 g/mol. Its IUPAC name is 2-(3,3,4,4,4-pentafluorobutylsulfonyl)acetonitrile.

Molecular Properties

Compound Name2-(3,3,4,4,4-pentafluorobutylsulfonyl)acetonitrile
PubChem CID57425691
Molecular FormulaC6H6F5NO2S
Molecular Weight251.18 g/mol
Exact Mass251.00
IUPAC Name2-(3,3,4,4,4-pentafluorobutylsulfonyl)acetonitrile
SMILESN#CCS(=O)(=O)CCC(F)(F)C(F)(F)F
InChIInChI=1S/C6H6F5NO2S/c7-5(8,6(9,10)11)1-3-15(13,14)4-2-12/h1,3-4H2
InChIKeyFGFIOLHGIPHUFK-UHFFFAOYSA-N
XLogP1.51
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.18
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3,3,4,4,4-pentafluorobutylsulfonyl)acetonitrile?
The IUPAC name of 2-(3,3,4,4,4-pentafluorobutylsulfonyl)acetonitrile (CID 57425691) is 2-(3,3,4,4,4-pentafluorobutylsulfonyl)acetonitrile.
What is the SMILES notation for 2-(3,3,4,4,4-pentafluorobutylsulfonyl)acetonitrile?
The canonical SMILES for 2-(3,3,4,4,4-pentafluorobutylsulfonyl)acetonitrile is N#CCS(=O)(=O)CCC(F)(F)C(F)(F)F.
What is the InChIKey of 2-(3,3,4,4,4-pentafluorobutylsulfonyl)acetonitrile?
The InChIKey is FGFIOLHGIPHUFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6F5NO2S/c7-5(8,6(9,10)11)1-3-15(13,14)4-2-12/h1,3-4H2.
What are the key properties of 2-(3,3,4,4,4-pentafluorobutylsulfonyl)acetonitrile?
2-(3,3,4,4,4-pentafluorobutylsulfonyl)acetonitrile has a molecular weight of 251.18 g/mol, XLogP of 1.51, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3,4,4,4-pentafluorobutylsulfonyl)acetonitrile is sourced from PubChem (CID 57425691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).