4-ethylsulfonyl-2-fluorobenzonitrile

C9H8FNO2S — CID 142394892

IUPAC4-ethylsulfonyl-2-fluorobenzonitrile
SMILESCCS(=O)(=O)c1ccc(C#N)c(F)c1
InChIInChI=1S/C9H8FNO2S/c1-2-14(12,13)8-4-3-7(6-11)9(10)5-8/h3-5H,2H2,1H3
InChIKeyROKOXUMVHUMREX-UHFFFAOYSA-N
MW213.23 g/mol
LogP1.49
Rot. Bonds2

About 4-ethylsulfonyl-2-fluorobenzonitrile

4-ethylsulfonyl-2-fluorobenzonitrile (PubChem CID 142394892) has the molecular formula C9H8FNO2S and a molecular weight of 213.23 g/mol. Its IUPAC name is 4-ethylsulfonyl-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-ethylsulfonyl-2-fluorobenzonitrile
PubChem CID142394892
Molecular FormulaC9H8FNO2S
Molecular Weight213.23 g/mol
Exact Mass213.03
IUPAC Name4-ethylsulfonyl-2-fluorobenzonitrile
SMILESCCS(=O)(=O)c1ccc(C#N)c(F)c1
InChIInChI=1S/C9H8FNO2S/c1-2-14(12,13)8-4-3-7(6-11)9(10)5-8/h3-5H,2H2,1H3
InChIKeyROKOXUMVHUMREX-UHFFFAOYSA-N
XLogP1.49
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.23
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-ethylsulfonyl-2-fluorobenzonitrile?
The IUPAC name of 4-ethylsulfonyl-2-fluorobenzonitrile (CID 142394892) is 4-ethylsulfonyl-2-fluorobenzonitrile.
What is the SMILES notation for 4-ethylsulfonyl-2-fluorobenzonitrile?
The canonical SMILES for 4-ethylsulfonyl-2-fluorobenzonitrile is CCS(=O)(=O)c1ccc(C#N)c(F)c1.
What is the InChIKey of 4-ethylsulfonyl-2-fluorobenzonitrile?
The InChIKey is ROKOXUMVHUMREX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8FNO2S/c1-2-14(12,13)8-4-3-7(6-11)9(10)5-8/h3-5H,2H2,1H3.
What are the key properties of 4-ethylsulfonyl-2-fluorobenzonitrile?
4-ethylsulfonyl-2-fluorobenzonitrile has a molecular weight of 213.23 g/mol, XLogP of 1.49, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylsulfonyl-2-fluorobenzonitrile is sourced from PubChem (CID 142394892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).