3-ethylsulfonyl-4-fluoro-6-(2-fluorophenyl)-2-hydroxybenzonitrile

C15H11F2NO3S — CID 90218033

IUPAC3-ethylsulfonyl-4-fluoro-6-(2-fluorophenyl)-2-hydroxybenzonitrile
SMILESCCS(=O)(=O)c1c(F)cc(-c2ccccc2F)c(C#N)c1O
InChIInChI=1S/C15H11F2NO3S/c1-2-22(20,21)15-13(17)7-10(11(8-18)14(15)19)9-5-3-4-6-12(9)16/h3-7,19H,2H2,1H3
InChIKeyZCFZXFFAAASYTD-UHFFFAOYSA-N
MW323.32 g/mol
LogP3.00
Rot. Bonds3

About 3-ethylsulfonyl-4-fluoro-6-(2-fluorophenyl)-2-hydroxybenzonitrile

3-ethylsulfonyl-4-fluoro-6-(2-fluorophenyl)-2-hydroxybenzonitrile (PubChem CID 90218033) has the molecular formula C15H11F2NO3S and a molecular weight of 323.32 g/mol. Its IUPAC name is 3-ethylsulfonyl-4-fluoro-6-(2-fluorophenyl)-2-hydroxybenzonitrile.

Molecular Properties

Compound Name3-ethylsulfonyl-4-fluoro-6-(2-fluorophenyl)-2-hydroxybenzonitrile
PubChem CID90218033
Molecular FormulaC15H11F2NO3S
Molecular Weight323.32 g/mol
Exact Mass323.04
IUPAC Name3-ethylsulfonyl-4-fluoro-6-(2-fluorophenyl)-2-hydroxybenzonitrile
SMILESCCS(=O)(=O)c1c(F)cc(-c2ccccc2F)c(C#N)c1O
InChIInChI=1S/C15H11F2NO3S/c1-2-22(20,21)15-13(17)7-10(11(8-18)14(15)19)9-5-3-4-6-12(9)16/h3-7,19H,2H2,1H3
InChIKeyZCFZXFFAAASYTD-UHFFFAOYSA-N
XLogP3.00
TPSA78.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.32
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfonyl-4-fluoro-6-(2-fluorophenyl)-2-hydroxybenzonitrile?
The IUPAC name of 3-ethylsulfonyl-4-fluoro-6-(2-fluorophenyl)-2-hydroxybenzonitrile (CID 90218033) is 3-ethylsulfonyl-4-fluoro-6-(2-fluorophenyl)-2-hydroxybenzonitrile.
What is the SMILES notation for 3-ethylsulfonyl-4-fluoro-6-(2-fluorophenyl)-2-hydroxybenzonitrile?
The canonical SMILES for 3-ethylsulfonyl-4-fluoro-6-(2-fluorophenyl)-2-hydroxybenzonitrile is CCS(=O)(=O)c1c(F)cc(-c2ccccc2F)c(C#N)c1O.
What is the InChIKey of 3-ethylsulfonyl-4-fluoro-6-(2-fluorophenyl)-2-hydroxybenzonitrile?
The InChIKey is ZCFZXFFAAASYTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F2NO3S/c1-2-22(20,21)15-13(17)7-10(11(8-18)14(15)19)9-5-3-4-6-12(9)16/h3-7,19H,2H2,1H3.
What are the key properties of 3-ethylsulfonyl-4-fluoro-6-(2-fluorophenyl)-2-hydroxybenzonitrile?
3-ethylsulfonyl-4-fluoro-6-(2-fluorophenyl)-2-hydroxybenzonitrile has a molecular weight of 323.32 g/mol, XLogP of 3.00, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfonyl-4-fluoro-6-(2-fluorophenyl)-2-hydroxybenzonitrile is sourced from PubChem (CID 90218033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).