2,6-difluoro-3-methylsulfonylbenzonitrile

C8H5F2NO2S — CID 83410618

IUPAC2,6-difluoro-3-methylsulfonylbenzonitrile
SMILESCS(=O)(=O)c1ccc(F)c(C#N)c1F
InChIInChI=1S/C8H5F2NO2S/c1-14(12,13)7-3-2-6(9)5(4-11)8(7)10/h2-3H,1H3
InChIKeyAWQWZIIBAQMVDM-UHFFFAOYSA-N
MW217.20 g/mol
LogP1.24
Rot. Bonds1

About 2,6-difluoro-3-methylsulfonylbenzonitrile

2,6-difluoro-3-methylsulfonylbenzonitrile (PubChem CID 83410618) has the molecular formula C8H5F2NO2S and a molecular weight of 217.20 g/mol. Its IUPAC name is 2,6-difluoro-3-methylsulfonylbenzonitrile.

Molecular Properties

Compound Name2,6-difluoro-3-methylsulfonylbenzonitrile
PubChem CID83410618
Molecular FormulaC8H5F2NO2S
Molecular Weight217.20 g/mol
Exact Mass217.00
IUPAC Name2,6-difluoro-3-methylsulfonylbenzonitrile
SMILESCS(=O)(=O)c1ccc(F)c(C#N)c1F
InChIInChI=1S/C8H5F2NO2S/c1-14(12,13)7-3-2-6(9)5(4-11)8(7)10/h2-3H,1H3
InChIKeyAWQWZIIBAQMVDM-UHFFFAOYSA-N
XLogP1.24
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.20
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-3-methylsulfonylbenzonitrile?
The IUPAC name of 2,6-difluoro-3-methylsulfonylbenzonitrile (CID 83410618) is 2,6-difluoro-3-methylsulfonylbenzonitrile.
What is the SMILES notation for 2,6-difluoro-3-methylsulfonylbenzonitrile?
The canonical SMILES for 2,6-difluoro-3-methylsulfonylbenzonitrile is CS(=O)(=O)c1ccc(F)c(C#N)c1F.
What is the InChIKey of 2,6-difluoro-3-methylsulfonylbenzonitrile?
The InChIKey is AWQWZIIBAQMVDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F2NO2S/c1-14(12,13)7-3-2-6(9)5(4-11)8(7)10/h2-3H,1H3.
What are the key properties of 2,6-difluoro-3-methylsulfonylbenzonitrile?
2,6-difluoro-3-methylsulfonylbenzonitrile has a molecular weight of 217.20 g/mol, XLogP of 1.24, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-3-methylsulfonylbenzonitrile is sourced from PubChem (CID 83410618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).