2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)acetonitrile

C6H2F9NO2S — CID 12590821

IUPAC2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)acetonitrile
SMILESN#CCS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C6H2F9NO2S/c7-3(8,5(11,12)13)4(9,10)6(14,15)19(17,18)2-1-16/h2H2
InChIKeyPTKXFXTXWOXNDF-UHFFFAOYSA-N
MW323.14 g/mol
LogP2.35
Rot. Bonds4

About 2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)acetonitrile

2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)acetonitrile (PubChem CID 12590821) has the molecular formula C6H2F9NO2S and a molecular weight of 323.14 g/mol. Its IUPAC name is 2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)acetonitrile.

Molecular Properties

Compound Name2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)acetonitrile
PubChem CID12590821
Molecular FormulaC6H2F9NO2S
Molecular Weight323.14 g/mol
Exact Mass322.97
IUPAC Name2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)acetonitrile
SMILESN#CCS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C6H2F9NO2S/c7-3(8,5(11,12)13)4(9,10)6(14,15)19(17,18)2-1-16/h2H2
InChIKeyPTKXFXTXWOXNDF-UHFFFAOYSA-N
XLogP2.35
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.14
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Trifluoromethanesulfonylmalononitrile
CID 12010419
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
4,4,5,5,5-Pentafluoro-2-(3,3,3-trifluoropropylsulfonyl)pentanenitrile
CID 57788349
2-(3,3,3-Trifluoropropylsulfonyl)propionitrile
CID 57788363
2-(3-Fluoropropylsulfonyl)acetonitrile
CID 84652076
2-(2,2-Difluoropropylsulfonyl)acetonitrile
CID 84658888
2-(3,3-Difluoropropylsulfonyl)acetonitrile
CID 84658889
2-(2,2,2-Trifluoroethylsulfonyl)acetonitrile
CID 84660829
(3,3,4,4,5,5,6,6,6-Nonafluorohexylsulfonyl)acetonitrile
CID 86642968
(4,4,4-Trifluorobutylsulfonyl)acetonitrile
CID 86642970

Frequently Asked Questions

What is the IUPAC name of 2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)acetonitrile?
The IUPAC name of 2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)acetonitrile (CID 12590821) is 2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)acetonitrile.
What is the SMILES notation for 2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)acetonitrile?
The canonical SMILES for 2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)acetonitrile is N#CCS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)acetonitrile?
The InChIKey is PTKXFXTXWOXNDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H2F9NO2S/c7-3(8,5(11,12)13)4(9,10)6(14,15)19(17,18)2-1-16/h2H2.
What are the key properties of 2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)acetonitrile?
2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)acetonitrile has a molecular weight of 323.14 g/mol, XLogP of 2.35, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)acetonitrile is sourced from PubChem (CID 12590821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).