2-(4-fluorophenyl)-2-(4-methylphenyl)sulfonylacetonitrile

C15H12FNO2S — CID 50998458

IUPAC2-(4-fluorophenyl)-2-(4-methylphenyl)sulfonylacetonitrile
SMILESCc1ccc(S(=O)(=O)C(C#N)c2ccc(F)cc2)cc1
InChIInChI=1S/C15H12FNO2S/c1-11-2-8-14(9-3-11)20(18,19)15(10-17)12-4-6-13(16)7-5-12/h2-9,15H,1H3
InChIKeyWZYFIUQPFVDWGI-UHFFFAOYSA-N
MW289.33 g/mol
LogP3.17
Rot. Bonds3

About 2-(4-fluorophenyl)-2-(4-methylphenyl)sulfonylacetonitrile

2-(4-fluorophenyl)-2-(4-methylphenyl)sulfonylacetonitrile (PubChem CID 50998458) has the molecular formula C15H12FNO2S and a molecular weight of 289.33 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-2-(4-methylphenyl)sulfonylacetonitrile.

Molecular Properties

Compound Name2-(4-fluorophenyl)-2-(4-methylphenyl)sulfonylacetonitrile
PubChem CID50998458
Molecular FormulaC15H12FNO2S
Molecular Weight289.33 g/mol
Exact Mass289.06
IUPAC Name2-(4-fluorophenyl)-2-(4-methylphenyl)sulfonylacetonitrile
SMILESCc1ccc(S(=O)(=O)C(C#N)c2ccc(F)cc2)cc1
InChIInChI=1S/C15H12FNO2S/c1-11-2-8-14(9-3-11)20(18,19)15(10-17)12-4-6-13(16)7-5-12/h2-9,15H,1H3
InChIKeyWZYFIUQPFVDWGI-UHFFFAOYSA-N
XLogP3.17
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-2-(4-methylphenyl)sulfonylacetonitrile?
The IUPAC name of 2-(4-fluorophenyl)-2-(4-methylphenyl)sulfonylacetonitrile (CID 50998458) is 2-(4-fluorophenyl)-2-(4-methylphenyl)sulfonylacetonitrile.
What is the SMILES notation for 2-(4-fluorophenyl)-2-(4-methylphenyl)sulfonylacetonitrile?
The canonical SMILES for 2-(4-fluorophenyl)-2-(4-methylphenyl)sulfonylacetonitrile is Cc1ccc(S(=O)(=O)C(C#N)c2ccc(F)cc2)cc1.
What is the InChIKey of 2-(4-fluorophenyl)-2-(4-methylphenyl)sulfonylacetonitrile?
The InChIKey is WZYFIUQPFVDWGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FNO2S/c1-11-2-8-14(9-3-11)20(18,19)15(10-17)12-4-6-13(16)7-5-12/h2-9,15H,1H3.
What are the key properties of 2-(4-fluorophenyl)-2-(4-methylphenyl)sulfonylacetonitrile?
2-(4-fluorophenyl)-2-(4-methylphenyl)sulfonylacetonitrile has a molecular weight of 289.33 g/mol, XLogP of 3.17, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-2-(4-methylphenyl)sulfonylacetonitrile is sourced from PubChem (CID 50998458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).