2-(1-benzylsulfonyl-3,3,4,4,5,5-hexafluoropentan-2-ylidene)propanedinitrile

C15H10F6N2O2S — CID 12024938

IUPAC2-(1-benzylsulfonyl-3,3,4,4,5,5-hexafluoropentan-2-ylidene)propanedinitrile
SMILESN#CC(C#N)=C(CS(=O)(=O)Cc1ccccc1)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C15H10F6N2O2S/c16-13(17)15(20,21)14(18,19)12(11(6-22)7-23)9-26(24,25)8-10-4-2-1-3-5-10/h1-5,13H,8-9H2
InChIKeyPBGSSQXPXFWFMX-UHFFFAOYSA-N
MW396.31 g/mol
LogP3.48
Rot. Bonds7

About 2-(1-benzylsulfonyl-3,3,4,4,5,5-hexafluoropentan-2-ylidene)propanedinitrile

2-(1-benzylsulfonyl-3,3,4,4,5,5-hexafluoropentan-2-ylidene)propanedinitrile (PubChem CID 12024938) has the molecular formula C15H10F6N2O2S and a molecular weight of 396.31 g/mol. Its IUPAC name is 2-(1-benzylsulfonyl-3,3,4,4,5,5-hexafluoropentan-2-ylidene)propanedinitrile.

Molecular Properties

Compound Name2-(1-benzylsulfonyl-3,3,4,4,5,5-hexafluoropentan-2-ylidene)propanedinitrile
PubChem CID12024938
Molecular FormulaC15H10F6N2O2S
Molecular Weight396.31 g/mol
Exact Mass396.04
IUPAC Name2-(1-benzylsulfonyl-3,3,4,4,5,5-hexafluoropentan-2-ylidene)propanedinitrile
SMILESN#CC(C#N)=C(CS(=O)(=O)Cc1ccccc1)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C15H10F6N2O2S/c16-13(17)15(20,21)14(18,19)12(11(6-22)7-23)9-26(24,25)8-10-4-2-1-3-5-10/h1-5,13H,8-9H2
InChIKeyPBGSSQXPXFWFMX-UHFFFAOYSA-N
XLogP3.48
TPSA81.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.31
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1-benzylsulfonyl-3,3,4,4,5,5-hexafluoropentan-2-ylidene)propanedinitrile?
The IUPAC name of 2-(1-benzylsulfonyl-3,3,4,4,5,5-hexafluoropentan-2-ylidene)propanedinitrile (CID 12024938) is 2-(1-benzylsulfonyl-3,3,4,4,5,5-hexafluoropentan-2-ylidene)propanedinitrile.
What is the SMILES notation for 2-(1-benzylsulfonyl-3,3,4,4,5,5-hexafluoropentan-2-ylidene)propanedinitrile?
The canonical SMILES for 2-(1-benzylsulfonyl-3,3,4,4,5,5-hexafluoropentan-2-ylidene)propanedinitrile is N#CC(C#N)=C(CS(=O)(=O)Cc1ccccc1)C(F)(F)C(F)(F)C(F)F.
What is the InChIKey of 2-(1-benzylsulfonyl-3,3,4,4,5,5-hexafluoropentan-2-ylidene)propanedinitrile?
The InChIKey is PBGSSQXPXFWFMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F6N2O2S/c16-13(17)15(20,21)14(18,19)12(11(6-22)7-23)9-26(24,25)8-10-4-2-1-3-5-10/h1-5,13H,8-9H2.
What are the key properties of 2-(1-benzylsulfonyl-3,3,4,4,5,5-hexafluoropentan-2-ylidene)propanedinitrile?
2-(1-benzylsulfonyl-3,3,4,4,5,5-hexafluoropentan-2-ylidene)propanedinitrile has a molecular weight of 396.31 g/mol, XLogP of 3.48, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzylsulfonyl-3,3,4,4,5,5-hexafluoropentan-2-ylidene)propanedinitrile is sourced from PubChem (CID 12024938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).