4-[2-(4-fluorophenyl)sulfonylacetyl]benzonitrile

C15H10FNO3S — CID 53330645

IUPAC4-[2-(4-fluorophenyl)sulfonylacetyl]benzonitrile
SMILESN#Cc1ccc(C(=O)CS(=O)(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C15H10FNO3S/c16-13-5-7-14(8-6-13)21(19,20)10-15(18)12-3-1-11(9-17)2-4-12/h1-8H,10H2
InChIKeyHQIILRYREWYBKF-UHFFFAOYSA-N
MW303.31 g/mol
LogP2.35
Rot. Bonds4

About 4-[2-(4-fluorophenyl)sulfonylacetyl]benzonitrile

4-[2-(4-fluorophenyl)sulfonylacetyl]benzonitrile (PubChem CID 53330645) has the molecular formula C15H10FNO3S and a molecular weight of 303.31 g/mol. Its IUPAC name is 4-[2-(4-fluorophenyl)sulfonylacetyl]benzonitrile.

Molecular Properties

Compound Name4-[2-(4-fluorophenyl)sulfonylacetyl]benzonitrile
PubChem CID53330645
Molecular FormulaC15H10FNO3S
Molecular Weight303.31 g/mol
Exact Mass303.04
IUPAC Name4-[2-(4-fluorophenyl)sulfonylacetyl]benzonitrile
SMILESN#Cc1ccc(C(=O)CS(=O)(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C15H10FNO3S/c16-13-5-7-14(8-6-13)21(19,20)10-15(18)12-3-1-11(9-17)2-4-12/h1-8H,10H2
InChIKeyHQIILRYREWYBKF-UHFFFAOYSA-N
XLogP2.35
TPSA75.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.31
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-fluorophenyl)sulfonylacetyl]benzonitrile?
The IUPAC name of 4-[2-(4-fluorophenyl)sulfonylacetyl]benzonitrile (CID 53330645) is 4-[2-(4-fluorophenyl)sulfonylacetyl]benzonitrile.
What is the SMILES notation for 4-[2-(4-fluorophenyl)sulfonylacetyl]benzonitrile?
The canonical SMILES for 4-[2-(4-fluorophenyl)sulfonylacetyl]benzonitrile is N#Cc1ccc(C(=O)CS(=O)(=O)c2ccc(F)cc2)cc1.
What is the InChIKey of 4-[2-(4-fluorophenyl)sulfonylacetyl]benzonitrile?
The InChIKey is HQIILRYREWYBKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10FNO3S/c16-13-5-7-14(8-6-13)21(19,20)10-15(18)12-3-1-11(9-17)2-4-12/h1-8H,10H2.
What are the key properties of 4-[2-(4-fluorophenyl)sulfonylacetyl]benzonitrile?
4-[2-(4-fluorophenyl)sulfonylacetyl]benzonitrile has a molecular weight of 303.31 g/mol, XLogP of 2.35, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-fluorophenyl)sulfonylacetyl]benzonitrile is sourced from PubChem (CID 53330645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).