4-[2-(4-chlorophenyl)-2-oxoethyl]sulfonylbenzonitrile

C15H10ClNO3S — CID 53330652

IUPAC4-[2-(4-chlorophenyl)-2-oxoethyl]sulfonylbenzonitrile
SMILESN#Cc1ccc(S(=O)(=O)CC(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C15H10ClNO3S/c16-13-5-3-12(4-6-13)15(18)10-21(19,20)14-7-1-11(9-17)2-8-14/h1-8H,10H2
InChIKeyFFRNJFHEJIKPBL-UHFFFAOYSA-N
MW319.77 g/mol
LogP2.87
Rot. Bonds4

About 4-[2-(4-chlorophenyl)-2-oxoethyl]sulfonylbenzonitrile

4-[2-(4-chlorophenyl)-2-oxoethyl]sulfonylbenzonitrile (PubChem CID 53330652) has the molecular formula C15H10ClNO3S and a molecular weight of 319.77 g/mol. Its IUPAC name is 4-[2-(4-chlorophenyl)-2-oxoethyl]sulfonylbenzonitrile.

Molecular Properties

Compound Name4-[2-(4-chlorophenyl)-2-oxoethyl]sulfonylbenzonitrile
PubChem CID53330652
Molecular FormulaC15H10ClNO3S
Molecular Weight319.77 g/mol
Exact Mass319.01
IUPAC Name4-[2-(4-chlorophenyl)-2-oxoethyl]sulfonylbenzonitrile
SMILESN#Cc1ccc(S(=O)(=O)CC(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C15H10ClNO3S/c16-13-5-3-12(4-6-13)15(18)10-21(19,20)14-7-1-11(9-17)2-8-14/h1-8H,10H2
InChIKeyFFRNJFHEJIKPBL-UHFFFAOYSA-N
XLogP2.87
TPSA75.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.77
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[4-(4-chlorophenyl)-4-oxobutanoyl]benzonitrile
CID 135368287
[2-(4-chlorophenyl)-2-oxoethyl] 4-cyanobenzoate
CID 4576345
3-(4-chlorophenyl)sulfonyl-N-(4-cyanophenyl)propanamide
CID 26665455
4-[[2-(4-chlorophenyl)-2-oxoethyl]-methylamino]benzonitrile
CID 62981009
4-[2-[(4-chlorophenyl)methoxy]acetyl]benzonitrile
CID 65126529
N'-hydroxy-4-[2-[4-(N'-hydroxycarbamimidoyl)phenyl]sulfonylacetyl]benzenecarboximidamide
CID 75969554
1-(4-chlorophenyl)-2-methylsulfonylethanone
CID 2735795
calcium 2-(4-chlorophenyl)sulfonylacetate
CID 18466443
4-[1-(4-chlorophenyl)ethenyl]benzonitrile
CID 54481297
4-[12-(4-cyanophenyl)-12-oxododecanoyl]benzonitrile
CID 143092432
N'-[3-(4-chlorophenyl)sulfonylpropanoyl]-2-(4-cyanophenoxy)propanehydrazide
CID 4848882
4-N-(4-chlorophenyl)-1-N-(4-cyanophenyl)benzene-1,4-dicarboxamide
CID 109049994

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-chlorophenyl)-2-oxoethyl]sulfonylbenzonitrile?
The IUPAC name of 4-[2-(4-chlorophenyl)-2-oxoethyl]sulfonylbenzonitrile (CID 53330652) is 4-[2-(4-chlorophenyl)-2-oxoethyl]sulfonylbenzonitrile.
What is the SMILES notation for 4-[2-(4-chlorophenyl)-2-oxoethyl]sulfonylbenzonitrile?
The canonical SMILES for 4-[2-(4-chlorophenyl)-2-oxoethyl]sulfonylbenzonitrile is N#Cc1ccc(S(=O)(=O)CC(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of 4-[2-(4-chlorophenyl)-2-oxoethyl]sulfonylbenzonitrile?
The InChIKey is FFRNJFHEJIKPBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClNO3S/c16-13-5-3-12(4-6-13)15(18)10-21(19,20)14-7-1-11(9-17)2-8-14/h1-8H,10H2.
What are the key properties of 4-[2-(4-chlorophenyl)-2-oxoethyl]sulfonylbenzonitrile?
4-[2-(4-chlorophenyl)-2-oxoethyl]sulfonylbenzonitrile has a molecular weight of 319.77 g/mol, XLogP of 2.87, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-chlorophenyl)-2-oxoethyl]sulfonylbenzonitrile is sourced from PubChem (CID 53330652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).