3-fluoro-5-methoxy-4-methylsulfonylbenzonitrile

C9H8FNO3S — CID 117330091

IUPAC3-fluoro-5-methoxy-4-methylsulfonylbenzonitrile
SMILESCOc1cc(C#N)cc(F)c1S(C)(=O)=O
InChIInChI=1S/C9H8FNO3S/c1-14-8-4-6(5-11)3-7(10)9(8)15(2,12)13/h3-4H,1-2H3
InChIKeySNDQXLWGDKHLTD-UHFFFAOYSA-N
MW229.23 g/mol
LogP1.11
Rot. Bonds2

About 3-fluoro-5-methoxy-4-methylsulfonylbenzonitrile

3-fluoro-5-methoxy-4-methylsulfonylbenzonitrile (PubChem CID 117330091) has the molecular formula C9H8FNO3S and a molecular weight of 229.23 g/mol. Its IUPAC name is 3-fluoro-5-methoxy-4-methylsulfonylbenzonitrile.

Molecular Properties

Compound Name3-fluoro-5-methoxy-4-methylsulfonylbenzonitrile
PubChem CID117330091
Molecular FormulaC9H8FNO3S
Molecular Weight229.23 g/mol
Exact Mass229.02
IUPAC Name3-fluoro-5-methoxy-4-methylsulfonylbenzonitrile
SMILESCOc1cc(C#N)cc(F)c1S(C)(=O)=O
InChIInChI=1S/C9H8FNO3S/c1-14-8-4-6(5-11)3-7(10)9(8)15(2,12)13/h3-4H,1-2H3
InChIKeySNDQXLWGDKHLTD-UHFFFAOYSA-N
XLogP1.11
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.23
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-methoxy-4-methylsulfonylbenzonitrile?
The IUPAC name of 3-fluoro-5-methoxy-4-methylsulfonylbenzonitrile (CID 117330091) is 3-fluoro-5-methoxy-4-methylsulfonylbenzonitrile.
What is the SMILES notation for 3-fluoro-5-methoxy-4-methylsulfonylbenzonitrile?
The canonical SMILES for 3-fluoro-5-methoxy-4-methylsulfonylbenzonitrile is COc1cc(C#N)cc(F)c1S(C)(=O)=O.
What is the InChIKey of 3-fluoro-5-methoxy-4-methylsulfonylbenzonitrile?
The InChIKey is SNDQXLWGDKHLTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8FNO3S/c1-14-8-4-6(5-11)3-7(10)9(8)15(2,12)13/h3-4H,1-2H3.
What are the key properties of 3-fluoro-5-methoxy-4-methylsulfonylbenzonitrile?
3-fluoro-5-methoxy-4-methylsulfonylbenzonitrile has a molecular weight of 229.23 g/mol, XLogP of 1.11, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-methoxy-4-methylsulfonylbenzonitrile is sourced from PubChem (CID 117330091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).