2-(1-formylcyclopropyl)-2-methylsulfonyl-3-oxo-3-[4-(trifluoromethyl)phenyl]propanenitrile

C15H12F3NO4S — CID 174775015

IUPAC2-(1-formylcyclopropyl)-2-methylsulfonyl-3-oxo-3-[4-(trifluoromethyl)phenyl]propanenitrile
SMILESCS(=O)(=O)C(C#N)(C(=O)c1ccc(C(F)(F)F)cc1)C1(C=O)CC1
InChIInChI=1S/C15H12F3NO4S/c1-24(22,23)14(8-19,13(9-20)6-7-13)12(21)10-2-4-11(5-3-10)15(16,17)18/h2-5,9H,6-7H2,1H3
InChIKeyPXFZMLHRPBTWPP-UHFFFAOYSA-N
MW359.33 g/mol
LogP2.17
Rot. Bonds5

About 2-(1-formylcyclopropyl)-2-methylsulfonyl-3-oxo-3-[4-(trifluoromethyl)phenyl]propanenitrile

2-(1-formylcyclopropyl)-2-methylsulfonyl-3-oxo-3-[4-(trifluoromethyl)phenyl]propanenitrile (PubChem CID 174775015) has the molecular formula C15H12F3NO4S and a molecular weight of 359.33 g/mol. Its IUPAC name is 2-(1-formylcyclopropyl)-2-methylsulfonyl-3-oxo-3-[4-(trifluoromethyl)phenyl]propanenitrile.

Molecular Properties

Compound Name2-(1-formylcyclopropyl)-2-methylsulfonyl-3-oxo-3-[4-(trifluoromethyl)phenyl]propanenitrile
PubChem CID174775015
Molecular FormulaC15H12F3NO4S
Molecular Weight359.33 g/mol
Exact Mass359.04
IUPAC Name2-(1-formylcyclopropyl)-2-methylsulfonyl-3-oxo-3-[4-(trifluoromethyl)phenyl]propanenitrile
SMILESCS(=O)(=O)C(C#N)(C(=O)c1ccc(C(F)(F)F)cc1)C1(C=O)CC1
InChIInChI=1S/C15H12F3NO4S/c1-24(22,23)14(8-19,13(9-20)6-7-13)12(21)10-2-4-11(5-3-10)15(16,17)18/h2-5,9H,6-7H2,1H3
InChIKeyPXFZMLHRPBTWPP-UHFFFAOYSA-N
XLogP2.17
TPSA92.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.33
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-formylcyclopropyl)-2-methylsulfonyl-3-oxo-3-[4-(trifluoromethyl)phenyl]propanenitrile?
The IUPAC name of 2-(1-formylcyclopropyl)-2-methylsulfonyl-3-oxo-3-[4-(trifluoromethyl)phenyl]propanenitrile (CID 174775015) is 2-(1-formylcyclopropyl)-2-methylsulfonyl-3-oxo-3-[4-(trifluoromethyl)phenyl]propanenitrile.
What is the SMILES notation for 2-(1-formylcyclopropyl)-2-methylsulfonyl-3-oxo-3-[4-(trifluoromethyl)phenyl]propanenitrile?
The canonical SMILES for 2-(1-formylcyclopropyl)-2-methylsulfonyl-3-oxo-3-[4-(trifluoromethyl)phenyl]propanenitrile is CS(=O)(=O)C(C#N)(C(=O)c1ccc(C(F)(F)F)cc1)C1(C=O)CC1.
What is the InChIKey of 2-(1-formylcyclopropyl)-2-methylsulfonyl-3-oxo-3-[4-(trifluoromethyl)phenyl]propanenitrile?
The InChIKey is PXFZMLHRPBTWPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3NO4S/c1-24(22,23)14(8-19,13(9-20)6-7-13)12(21)10-2-4-11(5-3-10)15(16,17)18/h2-5,9H,6-7H2,1H3.
What are the key properties of 2-(1-formylcyclopropyl)-2-methylsulfonyl-3-oxo-3-[4-(trifluoromethyl)phenyl]propanenitrile?
2-(1-formylcyclopropyl)-2-methylsulfonyl-3-oxo-3-[4-(trifluoromethyl)phenyl]propanenitrile has a molecular weight of 359.33 g/mol, XLogP of 2.17, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-formylcyclopropyl)-2-methylsulfonyl-3-oxo-3-[4-(trifluoromethyl)phenyl]propanenitrile is sourced from PubChem (CID 174775015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).