2-(2,2-difluoroethylsulfonyl)benzonitrile

C9H7F2NO2S — CID 84694361

IUPAC2-(2,2-difluoroethylsulfonyl)benzonitrile
SMILESN#Cc1ccccc1S(=O)(=O)CC(F)F
InChIInChI=1S/C9H7F2NO2S/c10-9(11)6-15(13,14)8-4-2-1-3-7(8)5-12/h1-4,9H,6H2
InChIKeyGRMJOPKZFNCNKP-UHFFFAOYSA-N
MW231.22 g/mol
LogP1.60
Rot. Bonds3

About 2-(2,2-difluoroethylsulfonyl)benzonitrile

2-(2,2-difluoroethylsulfonyl)benzonitrile (PubChem CID 84694361) has the molecular formula C9H7F2NO2S and a molecular weight of 231.22 g/mol. Its IUPAC name is 2-(2,2-difluoroethylsulfonyl)benzonitrile.

Molecular Properties

Compound Name2-(2,2-difluoroethylsulfonyl)benzonitrile
PubChem CID84694361
Molecular FormulaC9H7F2NO2S
Molecular Weight231.22 g/mol
Exact Mass231.02
IUPAC Name2-(2,2-difluoroethylsulfonyl)benzonitrile
SMILESN#Cc1ccccc1S(=O)(=O)CC(F)F
InChIInChI=1S/C9H7F2NO2S/c10-9(11)6-15(13,14)8-4-2-1-3-7(8)5-12/h1-4,9H,6H2
InChIKeyGRMJOPKZFNCNKP-UHFFFAOYSA-N
XLogP1.60
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.22
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2E)-3-(4-methylbenzenesulfonyl)prop-2-enenitrile
CID 5353431
Tosylacetonitrile
CID 79776
4-(Methylsulfonyl)benzonitrile
CID 519981
3-((4-Methylphenyl)sulfonyl)-2-propenenitrile
CID 2301
Tocris-1744
CID 6604905
4-(Benzenesulfonylmethyl)benzonitrile
CID 9548464
(Z)-2-(benzenesulfonyl)-3-(4-fluorophenyl)prop-2-enenitrile
CID 1669174
2-(1,1-Dioxo-1-benzothiophen-3-ylidene)propanedinitrile
CID 821993
4-(Trifluoromethylsulphonyl)benzonitrile
CID 2777824
3-(Toluene-4-sulfonyl)-propionitrile
CID 277549
2-Cyanobenzenesulfonyl fluoride
CID 19915317
4-Trifluoromethanesulfonylmethanesulfonyl-benzonitrile
CID 10710290

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-difluoroethylsulfonyl)benzonitrile?
The IUPAC name of 2-(2,2-difluoroethylsulfonyl)benzonitrile (CID 84694361) is 2-(2,2-difluoroethylsulfonyl)benzonitrile.
What is the SMILES notation for 2-(2,2-difluoroethylsulfonyl)benzonitrile?
The canonical SMILES for 2-(2,2-difluoroethylsulfonyl)benzonitrile is N#Cc1ccccc1S(=O)(=O)CC(F)F.
What is the InChIKey of 2-(2,2-difluoroethylsulfonyl)benzonitrile?
The InChIKey is GRMJOPKZFNCNKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F2NO2S/c10-9(11)6-15(13,14)8-4-2-1-3-7(8)5-12/h1-4,9H,6H2.
What are the key properties of 2-(2,2-difluoroethylsulfonyl)benzonitrile?
2-(2,2-difluoroethylsulfonyl)benzonitrile has a molecular weight of 231.22 g/mol, XLogP of 1.60, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-difluoroethylsulfonyl)benzonitrile is sourced from PubChem (CID 84694361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).