2-(3,3,4,4,4-pentafluorobutylsulfonyl)-4-(trifluoromethylsulfanyl)butanenitrile

C9H9F8NO2S2 — CID 52950736

IUPAC2-(3,3,4,4,4-pentafluorobutylsulfonyl)-4-(trifluoromethylsulfanyl)butanenitrile
SMILESN#CC(CCSC(F)(F)F)S(=O)(=O)CCC(F)(F)C(F)(F)F
InChIInChI=1S/C9H9F8NO2S2/c10-7(11,8(12,13)14)2-4-22(19,20)6(5-18)1-3-21-9(15,16)17/h6H,1-4H2
InChIKeyMDJSCDOSOAFTMW-UHFFFAOYSA-N
MW379.29 g/mol
LogP3.52
Rot. Bonds7

About 2-(3,3,4,4,4-pentafluorobutylsulfonyl)-4-(trifluoromethylsulfanyl)butanenitrile

2-(3,3,4,4,4-pentafluorobutylsulfonyl)-4-(trifluoromethylsulfanyl)butanenitrile (PubChem CID 52950736) has the molecular formula C9H9F8NO2S2 and a molecular weight of 379.29 g/mol. Its IUPAC name is 2-(3,3,4,4,4-pentafluorobutylsulfonyl)-4-(trifluoromethylsulfanyl)butanenitrile.

Molecular Properties

Compound Name2-(3,3,4,4,4-pentafluorobutylsulfonyl)-4-(trifluoromethylsulfanyl)butanenitrile
PubChem CID52950736
Molecular FormulaC9H9F8NO2S2
Molecular Weight379.29 g/mol
Exact Mass378.99
IUPAC Name2-(3,3,4,4,4-pentafluorobutylsulfonyl)-4-(trifluoromethylsulfanyl)butanenitrile
SMILESN#CC(CCSC(F)(F)F)S(=O)(=O)CCC(F)(F)C(F)(F)F
InChIInChI=1S/C9H9F8NO2S2/c10-7(11,8(12,13)14)2-4-22(19,20)6(5-18)1-3-21-9(15,16)17/h6H,1-4H2
InChIKeyMDJSCDOSOAFTMW-UHFFFAOYSA-N
XLogP3.52
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.29
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4,4-Bis(trifluoromethylsulfonyl)butanenitrile
CID 139244933
5,5,5-Trifluoro-2-(3,3,3-trifluoropropylsulfonyl)pentanenitrile
CID 16112874
(3,3,4,4,4-Pentafluorobutylsulfonyl)acetonitrile
CID 57425691
4,4,5,5,6,6,6-Heptafluoro-2-(3,3,4,4,4-pentafluorobutylsulfonyl)hexanenitrile
CID 57788344
5,5,6,6,6-Pentafluoro-2-(3,3,4,4,5,5,5-heptafluoropentylsulfonyl)hexanenitrile
CID 57788348
4,4,5,5,5-Pentafluoro-2-(3,3,3-trifluoropropylsulfonyl)pentanenitrile
CID 57788349
5,5,6,6,7,7,8,8,8-Nonafluoro-2-(3,3,3-trifluoropropylsulfonyl)octanenitrile
CID 57788352
2-(3,3,3-Trifluoropropylsulfonyl)propionitrile
CID 57788363
2,5,5,6,6,6-Hexafluoro-2-(3,3,3-trifluoropropylsulfonyl)hexanenitrile
CID 57788377
5,5,6,6,6-Pentafluoro-2-(3,3,3-trifluoropropylsulfinyl)hexanenitrile
CID 57788398
5,5,6,6,7,7,7-Heptafluoro-2-(3,3,4,4,4-pentafluorobutylsulfonyl)heptanenitrile
CID 57788408
5,5,5-Trifluoro-2-(3,3,4,4,4-pentafluorobutylsulfonyl)pentanenitrile
CID 57788411

Frequently Asked Questions

What is the IUPAC name of 2-(3,3,4,4,4-pentafluorobutylsulfonyl)-4-(trifluoromethylsulfanyl)butanenitrile?
The IUPAC name of 2-(3,3,4,4,4-pentafluorobutylsulfonyl)-4-(trifluoromethylsulfanyl)butanenitrile (CID 52950736) is 2-(3,3,4,4,4-pentafluorobutylsulfonyl)-4-(trifluoromethylsulfanyl)butanenitrile.
What is the SMILES notation for 2-(3,3,4,4,4-pentafluorobutylsulfonyl)-4-(trifluoromethylsulfanyl)butanenitrile?
The canonical SMILES for 2-(3,3,4,4,4-pentafluorobutylsulfonyl)-4-(trifluoromethylsulfanyl)butanenitrile is N#CC(CCSC(F)(F)F)S(=O)(=O)CCC(F)(F)C(F)(F)F.
What is the InChIKey of 2-(3,3,4,4,4-pentafluorobutylsulfonyl)-4-(trifluoromethylsulfanyl)butanenitrile?
The InChIKey is MDJSCDOSOAFTMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F8NO2S2/c10-7(11,8(12,13)14)2-4-22(19,20)6(5-18)1-3-21-9(15,16)17/h6H,1-4H2.
What are the key properties of 2-(3,3,4,4,4-pentafluorobutylsulfonyl)-4-(trifluoromethylsulfanyl)butanenitrile?
2-(3,3,4,4,4-pentafluorobutylsulfonyl)-4-(trifluoromethylsulfanyl)butanenitrile has a molecular weight of 379.29 g/mol, XLogP of 3.52, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3,4,4,4-pentafluorobutylsulfonyl)-4-(trifluoromethylsulfanyl)butanenitrile is sourced from PubChem (CID 52950736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).