2-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyl)acetonitrile

C8H6F9NO2S — CID 86642968

IUPAC2-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyl)acetonitrile
SMILESN#CCS(=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H6F9NO2S/c9-5(10,1-3-21(19,20)4-2-18)6(11,12)7(13,14)8(15,16)17/h1,3-4H2
InChIKeyPTJSCVPEKIHLBH-UHFFFAOYSA-N
MW351.19 g/mol
LogP2.78
Rot. Bonds6

About 2-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyl)acetonitrile

2-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyl)acetonitrile (PubChem CID 86642968) has the molecular formula C8H6F9NO2S and a molecular weight of 351.19 g/mol. Its IUPAC name is 2-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyl)acetonitrile.

Molecular Properties

Compound Name2-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyl)acetonitrile
PubChem CID86642968
Molecular FormulaC8H6F9NO2S
Molecular Weight351.19 g/mol
Exact Mass351.00
IUPAC Name2-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyl)acetonitrile
SMILESN#CCS(=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H6F9NO2S/c9-5(10,1-3-21(19,20)4-2-18)6(11,12)7(13,14)8(15,16)17/h1,3-4H2
InChIKeyPTJSCVPEKIHLBH-UHFFFAOYSA-N
XLogP2.78
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.19
LogP ≤ 52.78
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

(1,1,2,2,3,3,4,4,4-Nonafluorobutane-1-sulfonyl)acetonitrile
CID 12590821
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
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
2,5,5,6,6,6-Hexafluoro-2-(3,3,3-trifluoropropylsulfonyl)hexanenitrile
CID 57788377
5,5,6,6,7,7,7-Heptafluoro-2-(3,3,4,4,4-pentafluorobutylsulfonyl)heptanenitrile
CID 57788408

Frequently Asked Questions

What is the IUPAC name of 2-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyl)acetonitrile?
The IUPAC name of 2-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyl)acetonitrile (CID 86642968) is 2-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyl)acetonitrile.
What is the SMILES notation for 2-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyl)acetonitrile?
The canonical SMILES for 2-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyl)acetonitrile is N#CCS(=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyl)acetonitrile?
The InChIKey is PTJSCVPEKIHLBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F9NO2S/c9-5(10,1-3-21(19,20)4-2-18)6(11,12)7(13,14)8(15,16)17/h1,3-4H2.
What are the key properties of 2-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyl)acetonitrile?
2-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyl)acetonitrile has a molecular weight of 351.19 g/mol, XLogP of 2.78, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyl)acetonitrile is sourced from PubChem (CID 86642968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).