2-[4-methylsulfonyl-2-(trifluoromethyl)benzoyl]-3-oxobutanenitrile

C13H10F3NO4S — CID 18977948

IUPAC2-[4-methylsulfonyl-2-(trifluoromethyl)benzoyl]-3-oxobutanenitrile
SMILESCC(=O)C(C#N)C(=O)c1ccc(S(C)(=O)=O)cc1C(F)(F)F
InChIInChI=1S/C13H10F3NO4S/c1-7(18)10(6-17)12(19)9-4-3-8(22(2,20)21)5-11(9)13(14,15)16/h3-5,10H,1-2H3
InChIKeyATKCVEKLYOEESG-UHFFFAOYSA-N
MW333.29 g/mol
LogP2.02
Rot. Bonds4

About 2-[4-methylsulfonyl-2-(trifluoromethyl)benzoyl]-3-oxobutanenitrile

2-[4-methylsulfonyl-2-(trifluoromethyl)benzoyl]-3-oxobutanenitrile (PubChem CID 18977948) has the molecular formula C13H10F3NO4S and a molecular weight of 333.29 g/mol. Its IUPAC name is 2-[4-methylsulfonyl-2-(trifluoromethyl)benzoyl]-3-oxobutanenitrile.

Molecular Properties

Compound Name2-[4-methylsulfonyl-2-(trifluoromethyl)benzoyl]-3-oxobutanenitrile
PubChem CID18977948
Molecular FormulaC13H10F3NO4S
Molecular Weight333.29 g/mol
Exact Mass333.03
IUPAC Name2-[4-methylsulfonyl-2-(trifluoromethyl)benzoyl]-3-oxobutanenitrile
SMILESCC(=O)C(C#N)C(=O)c1ccc(S(C)(=O)=O)cc1C(F)(F)F
InChIInChI=1S/C13H10F3NO4S/c1-7(18)10(6-17)12(19)9-4-3-8(22(2,20)21)5-11(9)13(14,15)16/h3-5,10H,1-2H3
InChIKeyATKCVEKLYOEESG-UHFFFAOYSA-N
XLogP2.02
TPSA92.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.29
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

Rpa-202248
CID 15461303
1-(4-Difluoromethanesulfonylphenyl)ethan-1-one
CID 15029609
4-[(E)-1-(4-acetylphenyl)-3,3,3-trifluoroprop-1-enyl]sulfonylbenzonitrile
CID 168270348
4,4,4-Trifluoro-3-(4-methylsulfonylphenyl)-1-phenylbutan-1-one
CID 134951345
1-[4-(Methylsulfonyl)phenyl]-4,4,4-trifluorobutane-1,3-dione
CID 15546184
2-[4-Ethylsulfonyl-2-(trifluoromethyl)benzoyl]-3-(1-methylcyclopropyl)-3-oxopropanenitrile
CID 18977932
2-(Cyclopropanecarbonyl)-3-[4-methylsulfinyl-2-(trifluoromethyl)phenyl]-3-oxopropanenitrile
CID 18977934
2-[2-Butan-2-ylsulfonyl-4-(trifluoromethyl)benzoyl]-3-cyclopropyl-3-oxopropanenitrile
CID 18977949
4,4-Dimethyl-2-[4-methylsulfonyl-2-(trifluoromethyl)benzoyl]-3-oxopentanenitrile
CID 18977972
2-Cyano-3-cyclopropyl-1-[2-trifluoromethyl-4-methylthiophenyl]-propan-1,3-dione
CID 18977987
2-(Cyclopropanecarbonyl)-3-[4-methylsulfonyl-2-(trifluoromethyl)phenyl]-3-oxopropanenitrile
CID 18977997
2-(Cyclopropanecarbonyl)-3-oxo-3-[2-propylsulfonyl-4-(trifluoromethyl)phenyl]propanenitrile
CID 18978022

Frequently Asked Questions

What is the IUPAC name of 2-[4-methylsulfonyl-2-(trifluoromethyl)benzoyl]-3-oxobutanenitrile?
The IUPAC name of 2-[4-methylsulfonyl-2-(trifluoromethyl)benzoyl]-3-oxobutanenitrile (CID 18977948) is 2-[4-methylsulfonyl-2-(trifluoromethyl)benzoyl]-3-oxobutanenitrile.
What is the SMILES notation for 2-[4-methylsulfonyl-2-(trifluoromethyl)benzoyl]-3-oxobutanenitrile?
The canonical SMILES for 2-[4-methylsulfonyl-2-(trifluoromethyl)benzoyl]-3-oxobutanenitrile is CC(=O)C(C#N)C(=O)c1ccc(S(C)(=O)=O)cc1C(F)(F)F.
What is the InChIKey of 2-[4-methylsulfonyl-2-(trifluoromethyl)benzoyl]-3-oxobutanenitrile?
The InChIKey is ATKCVEKLYOEESG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3NO4S/c1-7(18)10(6-17)12(19)9-4-3-8(22(2,20)21)5-11(9)13(14,15)16/h3-5,10H,1-2H3.
What are the key properties of 2-[4-methylsulfonyl-2-(trifluoromethyl)benzoyl]-3-oxobutanenitrile?
2-[4-methylsulfonyl-2-(trifluoromethyl)benzoyl]-3-oxobutanenitrile has a molecular weight of 333.29 g/mol, XLogP of 2.02, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methylsulfonyl-2-(trifluoromethyl)benzoyl]-3-oxobutanenitrile is sourced from PubChem (CID 18977948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).