2-(cyclopropanecarbonyl)-3-(2-fluoro-4-methylsulfonylphenyl)-3-oxopropanenitrile

C14H12FNO4S — CID 18978025

IUPAC2-(cyclopropanecarbonyl)-3-(2-fluoro-4-methylsulfonylphenyl)-3-oxopropanenitrile
SMILESCS(=O)(=O)c1ccc(C(=O)C(C#N)C(=O)C2CC2)c(F)c1
InChIInChI=1S/C14H12FNO4S/c1-21(19,20)9-4-5-10(12(15)6-9)14(18)11(7-16)13(17)8-2-3-8/h4-6,8,11H,2-3H2,1H3
InChIKeyIXDJSGZHSPPHNA-UHFFFAOYSA-N
MW309.32 g/mol
LogP1.53
Rot. Bonds5

About 2-(cyclopropanecarbonyl)-3-(2-fluoro-4-methylsulfonylphenyl)-3-oxopropanenitrile

2-(cyclopropanecarbonyl)-3-(2-fluoro-4-methylsulfonylphenyl)-3-oxopropanenitrile (PubChem CID 18978025) has the molecular formula C14H12FNO4S and a molecular weight of 309.32 g/mol. Its IUPAC name is 2-(cyclopropanecarbonyl)-3-(2-fluoro-4-methylsulfonylphenyl)-3-oxopropanenitrile.

Molecular Properties

Compound Name2-(cyclopropanecarbonyl)-3-(2-fluoro-4-methylsulfonylphenyl)-3-oxopropanenitrile
PubChem CID18978025
Molecular FormulaC14H12FNO4S
Molecular Weight309.32 g/mol
Exact Mass309.05
IUPAC Name2-(cyclopropanecarbonyl)-3-(2-fluoro-4-methylsulfonylphenyl)-3-oxopropanenitrile
SMILESCS(=O)(=O)c1ccc(C(=O)C(C#N)C(=O)C2CC2)c(F)c1
InChIInChI=1S/C14H12FNO4S/c1-21(19,20)9-4-5-10(12(15)6-9)14(18)11(7-16)13(17)8-2-3-8/h4-6,8,11H,2-3H2,1H3
InChIKeyIXDJSGZHSPPHNA-UHFFFAOYSA-N
XLogP1.53
TPSA92.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 51.53
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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Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropanecarbonyl)-3-(2-fluoro-4-methylsulfonylphenyl)-3-oxopropanenitrile?
The IUPAC name of 2-(cyclopropanecarbonyl)-3-(2-fluoro-4-methylsulfonylphenyl)-3-oxopropanenitrile (CID 18978025) is 2-(cyclopropanecarbonyl)-3-(2-fluoro-4-methylsulfonylphenyl)-3-oxopropanenitrile.
What is the SMILES notation for 2-(cyclopropanecarbonyl)-3-(2-fluoro-4-methylsulfonylphenyl)-3-oxopropanenitrile?
The canonical SMILES for 2-(cyclopropanecarbonyl)-3-(2-fluoro-4-methylsulfonylphenyl)-3-oxopropanenitrile is CS(=O)(=O)c1ccc(C(=O)C(C#N)C(=O)C2CC2)c(F)c1.
What is the InChIKey of 2-(cyclopropanecarbonyl)-3-(2-fluoro-4-methylsulfonylphenyl)-3-oxopropanenitrile?
The InChIKey is IXDJSGZHSPPHNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FNO4S/c1-21(19,20)9-4-5-10(12(15)6-9)14(18)11(7-16)13(17)8-2-3-8/h4-6,8,11H,2-3H2,1H3.
What are the key properties of 2-(cyclopropanecarbonyl)-3-(2-fluoro-4-methylsulfonylphenyl)-3-oxopropanenitrile?
2-(cyclopropanecarbonyl)-3-(2-fluoro-4-methylsulfonylphenyl)-3-oxopropanenitrile has a molecular weight of 309.32 g/mol, XLogP of 1.53, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropanecarbonyl)-3-(2-fluoro-4-methylsulfonylphenyl)-3-oxopropanenitrile is sourced from PubChem (CID 18978025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).