5-(benzenesulfonyl)-5,5-difluoropentanenitrile

C11H11F2NO2S — CID 163297692

IUPAC5-(benzenesulfonyl)-5,5-difluoropentanenitrile
SMILESN#CCCCC(F)(F)S(=O)(=O)c1ccccc1
InChIInChI=1S/C11H11F2NO2S/c12-11(13,8-4-5-9-14)17(15,16)10-6-2-1-3-7-10/h1-3,6-7H,4-5,8H2
InChIKeyAOMFOMAQTQRUIM-UHFFFAOYSA-N
MW259.28 g/mol
LogP2.75
Rot. Bonds5

About 5-(benzenesulfonyl)-5,5-difluoropentanenitrile

5-(benzenesulfonyl)-5,5-difluoropentanenitrile (PubChem CID 163297692) has the molecular formula C11H11F2NO2S and a molecular weight of 259.28 g/mol. Its IUPAC name is 5-(benzenesulfonyl)-5,5-difluoropentanenitrile.

Molecular Properties

Compound Name5-(benzenesulfonyl)-5,5-difluoropentanenitrile
PubChem CID163297692
Molecular FormulaC11H11F2NO2S
Molecular Weight259.28 g/mol
Exact Mass259.05
IUPAC Name5-(benzenesulfonyl)-5,5-difluoropentanenitrile
SMILESN#CCCCC(F)(F)S(=O)(=O)c1ccccc1
InChIInChI=1S/C11H11F2NO2S/c12-11(13,8-4-5-9-14)17(15,16)10-6-2-1-3-7-10/h1-3,6-7H,4-5,8H2
InChIKeyAOMFOMAQTQRUIM-UHFFFAOYSA-N
XLogP2.75
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.28
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Phenylsulphonylacetonitrile
CID 82077
Acrylonitrile, 3-(phenylsulfonyl)-
CID 1711930
3-(Benzenesulfonyl)-2-chloropropanenitrile
CID 121458
3-(Phenylsulphonyl)propiononitrile
CID 82413
Phenyl Trifluoromethyl Sulfone
CID 555605
Difluoromethanesulfonylbenzene
CID 11816356
4-(Trifluoromethylsulphonyl)benzonitrile
CID 2777824
2-(4-Fluorobenzenesulfonyl)acetonitrile
CID 565732
[(2-Fluorophenyl)sulfonyl]acetonitrile
CID 594343
3-[(4-Fluorophenyl)sulfonyl]propanenitrile
CID 4739600
1-Fluoro-4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonyl)benzene
CID 11005308
Benzenesulfonyl cyanide
CID 10313279

Frequently Asked Questions

What is the IUPAC name of 5-(benzenesulfonyl)-5,5-difluoropentanenitrile?
The IUPAC name of 5-(benzenesulfonyl)-5,5-difluoropentanenitrile (CID 163297692) is 5-(benzenesulfonyl)-5,5-difluoropentanenitrile.
What is the SMILES notation for 5-(benzenesulfonyl)-5,5-difluoropentanenitrile?
The canonical SMILES for 5-(benzenesulfonyl)-5,5-difluoropentanenitrile is N#CCCCC(F)(F)S(=O)(=O)c1ccccc1.
What is the InChIKey of 5-(benzenesulfonyl)-5,5-difluoropentanenitrile?
The InChIKey is AOMFOMAQTQRUIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F2NO2S/c12-11(13,8-4-5-9-14)17(15,16)10-6-2-1-3-7-10/h1-3,6-7H,4-5,8H2.
What are the key properties of 5-(benzenesulfonyl)-5,5-difluoropentanenitrile?
5-(benzenesulfonyl)-5,5-difluoropentanenitrile has a molecular weight of 259.28 g/mol, XLogP of 2.75, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzenesulfonyl)-5,5-difluoropentanenitrile is sourced from PubChem (CID 163297692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).