4-methylsulfonylbenzonitrile

C8H7NO2S — CID 519981

IUPAC4-methylsulfonylbenzonitrile
SMILESCS(=O)(=O)c1ccc(C#N)cc1
InChIInChI=1S/C8H7NO2S/c1-12(10,11)8-4-2-7(6-9)3-5-8/h2-5H,1H3
InChIKeyFARXIDYHJAANGP-UHFFFAOYSA-N
MW181.22 g/mol
LogP0.96
Rot. Bonds1

About 4-methylsulfonylbenzonitrile

4-methylsulfonylbenzonitrile (PubChem CID 519981) has the molecular formula C8H7NO2S and a molecular weight of 181.22 g/mol. Its IUPAC name is 4-methylsulfonylbenzonitrile.

Molecular Properties

Compound Name4-methylsulfonylbenzonitrile
PubChem CID519981
Molecular FormulaC8H7NO2S
Molecular Weight181.22 g/mol
Exact Mass181.02
IUPAC Name4-methylsulfonylbenzonitrile
SMILESCS(=O)(=O)c1ccc(C#N)cc1
InChIInChI=1S/C8H7NO2S/c1-12(10,11)8-4-2-7(6-9)3-5-8/h2-5H,1H3
InChIKeyFARXIDYHJAANGP-UHFFFAOYSA-N
XLogP0.96
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.22
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-methylsulfonylbenzonitrile?
The IUPAC name of 4-methylsulfonylbenzonitrile (CID 519981) is 4-methylsulfonylbenzonitrile.
What is the SMILES notation for 4-methylsulfonylbenzonitrile?
The canonical SMILES for 4-methylsulfonylbenzonitrile is CS(=O)(=O)c1ccc(C#N)cc1.
What is the InChIKey of 4-methylsulfonylbenzonitrile?
The InChIKey is FARXIDYHJAANGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO2S/c1-12(10,11)8-4-2-7(6-9)3-5-8/h2-5H,1H3.
What are the key properties of 4-methylsulfonylbenzonitrile?
4-methylsulfonylbenzonitrile has a molecular weight of 181.22 g/mol, XLogP of 0.96, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfonylbenzonitrile is sourced from PubChem (CID 519981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).