2-(3,3,4,4,5,5,5-heptafluoropentylsulfonyl)acetonitrile

C7H6F7NO2S — CID 57425695

IUPAC2-(3,3,4,4,5,5,5-heptafluoropentylsulfonyl)acetonitrile
SMILESN#CCS(=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C7H6F7NO2S/c8-5(9,6(10,11)7(12,13)14)1-3-18(16,17)4-2-15/h1,3-4H2
InChIKeyHRCNKZVUAIRYEN-UHFFFAOYSA-N
MW301.18 g/mol
LogP2.15
Rot. Bonds5

About 2-(3,3,4,4,5,5,5-heptafluoropentylsulfonyl)acetonitrile

2-(3,3,4,4,5,5,5-heptafluoropentylsulfonyl)acetonitrile (PubChem CID 57425695) has the molecular formula C7H6F7NO2S and a molecular weight of 301.18 g/mol. Its IUPAC name is 2-(3,3,4,4,5,5,5-heptafluoropentylsulfonyl)acetonitrile.

Molecular Properties

Compound Name2-(3,3,4,4,5,5,5-heptafluoropentylsulfonyl)acetonitrile
PubChem CID57425695
Molecular FormulaC7H6F7NO2S
Molecular Weight301.18 g/mol
Exact Mass301.00
IUPAC Name2-(3,3,4,4,5,5,5-heptafluoropentylsulfonyl)acetonitrile
SMILESN#CCS(=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C7H6F7NO2S/c8-5(9,6(10,11)7(12,13)14)1-3-18(16,17)4-2-15/h1,3-4H2
InChIKeyHRCNKZVUAIRYEN-UHFFFAOYSA-N
XLogP2.15
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.18
LogP ≤ 52.15
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-(3,3,3-Trifluoropropylsulfonyl)acetonitrile
CID 57425671
(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
2-(3,3,3-Trifluoropropylsulfonyl)propionitrile
CID 57788363
2,5,5,6,6,6-Hexafluoro-2-(3,3,3-trifluoropropylsulfonyl)hexanenitrile
CID 57788377
5,5,6,6,7,7,7-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
5,5,6,6,7,7,7-Heptafluoro-2-(3,3,3-trifluoropropylsulfonyl)heptanenitrile
CID 57788413

Frequently Asked Questions

What is the IUPAC name of 2-(3,3,4,4,5,5,5-heptafluoropentylsulfonyl)acetonitrile?
The IUPAC name of 2-(3,3,4,4,5,5,5-heptafluoropentylsulfonyl)acetonitrile (CID 57425695) is 2-(3,3,4,4,5,5,5-heptafluoropentylsulfonyl)acetonitrile.
What is the SMILES notation for 2-(3,3,4,4,5,5,5-heptafluoropentylsulfonyl)acetonitrile?
The canonical SMILES for 2-(3,3,4,4,5,5,5-heptafluoropentylsulfonyl)acetonitrile is N#CCS(=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2-(3,3,4,4,5,5,5-heptafluoropentylsulfonyl)acetonitrile?
The InChIKey is HRCNKZVUAIRYEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6F7NO2S/c8-5(9,6(10,11)7(12,13)14)1-3-18(16,17)4-2-15/h1,3-4H2.
What are the key properties of 2-(3,3,4,4,5,5,5-heptafluoropentylsulfonyl)acetonitrile?
2-(3,3,4,4,5,5,5-heptafluoropentylsulfonyl)acetonitrile has a molecular weight of 301.18 g/mol, XLogP of 2.15, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3,4,4,5,5,5-heptafluoropentylsulfonyl)acetonitrile is sourced from PubChem (CID 57425695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).