1-[4-(difluoromethylsulfonyl)phenyl]ethanone

C9H8F2O3S — CID 15029609

IUPAC1-[4-(difluoromethylsulfonyl)phenyl]ethanone
SMILESCC(=O)c1ccc(S(=O)(=O)C(F)F)cc1
InChIInChI=1S/C9H8F2O3S/c1-6(12)7-2-4-8(5-3-7)15(13,14)9(10)11/h2-5,9H,1H3
InChIKeyWPQBHUGZFGZJDS-UHFFFAOYSA-N
MW234.22 g/mol
LogP1.89
Rot. Bonds3

About 1-[4-(difluoromethylsulfonyl)phenyl]ethanone

1-[4-(difluoromethylsulfonyl)phenyl]ethanone (PubChem CID 15029609) has the molecular formula C9H8F2O3S and a molecular weight of 234.22 g/mol. Its IUPAC name is 1-[4-(difluoromethylsulfonyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[4-(difluoromethylsulfonyl)phenyl]ethanone
PubChem CID15029609
Molecular FormulaC9H8F2O3S
Molecular Weight234.22 g/mol
Exact Mass234.02
IUPAC Name1-[4-(difluoromethylsulfonyl)phenyl]ethanone
SMILESCC(=O)c1ccc(S(=O)(=O)C(F)F)cc1
InChIInChI=1S/C9H8F2O3S/c1-6(12)7-2-4-8(5-3-7)15(13,14)9(10)11/h2-5,9H,1H3
InChIKeyWPQBHUGZFGZJDS-UHFFFAOYSA-N
XLogP1.89
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.22
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(difluoromethylsulfonyl)phenyl]ethanone?
The IUPAC name of 1-[4-(difluoromethylsulfonyl)phenyl]ethanone (CID 15029609) is 1-[4-(difluoromethylsulfonyl)phenyl]ethanone.
What is the SMILES notation for 1-[4-(difluoromethylsulfonyl)phenyl]ethanone?
The canonical SMILES for 1-[4-(difluoromethylsulfonyl)phenyl]ethanone is CC(=O)c1ccc(S(=O)(=O)C(F)F)cc1.
What is the InChIKey of 1-[4-(difluoromethylsulfonyl)phenyl]ethanone?
The InChIKey is WPQBHUGZFGZJDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F2O3S/c1-6(12)7-2-4-8(5-3-7)15(13,14)9(10)11/h2-5,9H,1H3.
What are the key properties of 1-[4-(difluoromethylsulfonyl)phenyl]ethanone?
1-[4-(difluoromethylsulfonyl)phenyl]ethanone has a molecular weight of 234.22 g/mol, XLogP of 1.89, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(difluoromethylsulfonyl)phenyl]ethanone is sourced from PubChem (CID 15029609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).