2-(3-chloro-2-fluorophenyl)-4-methylsulfonyl-3-oxopentanenitrile

C12H11ClFNO3S — CID 104519621

IUPAC2-(3-chloro-2-fluorophenyl)-4-methylsulfonyl-3-oxopentanenitrile
SMILESCC(C(=O)C(C#N)c1cccc(Cl)c1F)S(C)(=O)=O
InChIInChI=1S/C12H11ClFNO3S/c1-7(19(2,17)18)12(16)9(6-15)8-4-3-5-10(13)11(8)14/h3-5,7,9H,1-2H3
InChIKeyBOMDEEBXUTZIKL-UHFFFAOYSA-N
MW303.74 g/mol
LogP2.09
Rot. Bonds4

About 2-(3-chloro-2-fluorophenyl)-4-methylsulfonyl-3-oxopentanenitrile

2-(3-chloro-2-fluorophenyl)-4-methylsulfonyl-3-oxopentanenitrile (PubChem CID 104519621) has the molecular formula C12H11ClFNO3S and a molecular weight of 303.74 g/mol. Its IUPAC name is 2-(3-chloro-2-fluorophenyl)-4-methylsulfonyl-3-oxopentanenitrile.

Molecular Properties

Compound Name2-(3-chloro-2-fluorophenyl)-4-methylsulfonyl-3-oxopentanenitrile
PubChem CID104519621
Molecular FormulaC12H11ClFNO3S
Molecular Weight303.74 g/mol
Exact Mass303.01
IUPAC Name2-(3-chloro-2-fluorophenyl)-4-methylsulfonyl-3-oxopentanenitrile
SMILESCC(C(=O)C(C#N)c1cccc(Cl)c1F)S(C)(=O)=O
InChIInChI=1S/C12H11ClFNO3S/c1-7(19(2,17)18)12(16)9(6-15)8-4-3-5-10(13)11(8)14/h3-5,7,9H,1-2H3
InChIKeyBOMDEEBXUTZIKL-UHFFFAOYSA-N
XLogP2.09
TPSA75.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.74
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-chloro-6-fluorophenyl)-4-methylsulfonyl-3-oxopentanenitrile
CID 113422114
2-(3-chloro-2-fluorophenyl)-4-methyl-4-methylsulfonyl-3-oxopentanenitrile
CID 82802441
2-(2-methoxyphenyl)-4-methylsulfonyl-3-oxopentanenitrile
CID 104519573
3-(4-bromophenyl)-2-(3-chloro-2-fluorophenyl)-3-oxopropanenitrile
CID 82803339
2-(3-chloro-2-fluorophenyl)-3-cycloheptyl-3-oxopropanenitrile
CID 82802088
2-(3-chloro-2-fluorophenyl)-3-(4-methoxyphenyl)-3-oxopropanenitrile
CID 82790229
2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-oxopropanenitrile
CID 82788937
2-(3-chloro-2-fluorophenyl)-3-oxo-3-(2,4,5-trimethylfuran-3-yl)propanenitrile
CID 82789109
1-(3-chloro-2-fluorophenyl)-3-methylsulfonylbutan-2-one
CID 102865647
2-(3-chloro-2-fluorophenyl)-3-(2,5-dichlorothiophen-3-yl)-3-oxopropanenitrile
CID 107962551
2-(3-chloro-2-fluorophenyl)-3-(oxan-2-yl)-3-oxopropanenitrile
CID 82803216
3-(3-chloro-2-fluorophenyl)-2-(2-methoxyphenyl)-3-oxopropanenitrile
CID 81265843

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-2-fluorophenyl)-4-methylsulfonyl-3-oxopentanenitrile?
The IUPAC name of 2-(3-chloro-2-fluorophenyl)-4-methylsulfonyl-3-oxopentanenitrile (CID 104519621) is 2-(3-chloro-2-fluorophenyl)-4-methylsulfonyl-3-oxopentanenitrile.
What is the SMILES notation for 2-(3-chloro-2-fluorophenyl)-4-methylsulfonyl-3-oxopentanenitrile?
The canonical SMILES for 2-(3-chloro-2-fluorophenyl)-4-methylsulfonyl-3-oxopentanenitrile is CC(C(=O)C(C#N)c1cccc(Cl)c1F)S(C)(=O)=O.
What is the InChIKey of 2-(3-chloro-2-fluorophenyl)-4-methylsulfonyl-3-oxopentanenitrile?
The InChIKey is BOMDEEBXUTZIKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClFNO3S/c1-7(19(2,17)18)12(16)9(6-15)8-4-3-5-10(13)11(8)14/h3-5,7,9H,1-2H3.
What are the key properties of 2-(3-chloro-2-fluorophenyl)-4-methylsulfonyl-3-oxopentanenitrile?
2-(3-chloro-2-fluorophenyl)-4-methylsulfonyl-3-oxopentanenitrile has a molecular weight of 303.74 g/mol, XLogP of 2.09, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-2-fluorophenyl)-4-methylsulfonyl-3-oxopentanenitrile is sourced from PubChem (CID 104519621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).