3-[4-(2,2-difluoroethylsulfonyl)phenyl]-2-ethylcyclobutan-1-one

C14H16F2O3S — CID 81415446

IUPAC3-[4-(2,2-difluoroethylsulfonyl)phenyl]-2-ethylcyclobutan-1-one
SMILESCCC1C(=O)CC1c1ccc(S(=O)(=O)CC(F)F)cc1
InChIInChI=1S/C14H16F2O3S/c1-2-11-12(7-13(11)17)9-3-5-10(6-4-9)20(18,19)8-14(15)16/h3-6,11-12,14H,2,7-8H2,1H3
InChIKeyZRSYKLHEHKAGQK-UHFFFAOYSA-N
MW302.34 g/mol
LogP2.81
Rot. Bonds5

About 3-[4-(2,2-difluoroethylsulfonyl)phenyl]-2-ethylcyclobutan-1-one

3-[4-(2,2-difluoroethylsulfonyl)phenyl]-2-ethylcyclobutan-1-one (PubChem CID 81415446) has the molecular formula C14H16F2O3S and a molecular weight of 302.34 g/mol. Its IUPAC name is 3-[4-(2,2-difluoroethylsulfonyl)phenyl]-2-ethylcyclobutan-1-one.

Molecular Properties

Compound Name3-[4-(2,2-difluoroethylsulfonyl)phenyl]-2-ethylcyclobutan-1-one
PubChem CID81415446
Molecular FormulaC14H16F2O3S
Molecular Weight302.34 g/mol
Exact Mass302.08
IUPAC Name3-[4-(2,2-difluoroethylsulfonyl)phenyl]-2-ethylcyclobutan-1-one
SMILESCCC1C(=O)CC1c1ccc(S(=O)(=O)CC(F)F)cc1
InChIInChI=1S/C14H16F2O3S/c1-2-11-12(7-13(11)17)9-3-5-10(6-4-9)20(18,19)8-14(15)16/h3-6,11-12,14H,2,7-8H2,1H3
InChIKeyZRSYKLHEHKAGQK-UHFFFAOYSA-N
XLogP2.81
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.34
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-[4-(2,2-difluoroethylsulfonyl)phenyl]-2-ethylcyclobutan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,2-difluoroethylsulfonyl)phenyl]-2-ethylcyclobutan-1-one?
The IUPAC name of 3-[4-(2,2-difluoroethylsulfonyl)phenyl]-2-ethylcyclobutan-1-one (CID 81415446) is 3-[4-(2,2-difluoroethylsulfonyl)phenyl]-2-ethylcyclobutan-1-one.
What is the SMILES notation for 3-[4-(2,2-difluoroethylsulfonyl)phenyl]-2-ethylcyclobutan-1-one?
The canonical SMILES for 3-[4-(2,2-difluoroethylsulfonyl)phenyl]-2-ethylcyclobutan-1-one is CCC1C(=O)CC1c1ccc(S(=O)(=O)CC(F)F)cc1.
What is the InChIKey of 3-[4-(2,2-difluoroethylsulfonyl)phenyl]-2-ethylcyclobutan-1-one?
The InChIKey is ZRSYKLHEHKAGQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F2O3S/c1-2-11-12(7-13(11)17)9-3-5-10(6-4-9)20(18,19)8-14(15)16/h3-6,11-12,14H,2,7-8H2,1H3.
What are the key properties of 3-[4-(2,2-difluoroethylsulfonyl)phenyl]-2-ethylcyclobutan-1-one?
3-[4-(2,2-difluoroethylsulfonyl)phenyl]-2-ethylcyclobutan-1-one has a molecular weight of 302.34 g/mol, XLogP of 2.81, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,2-difluoroethylsulfonyl)phenyl]-2-ethylcyclobutan-1-one is sourced from PubChem (CID 81415446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).