1-[2-fluoro-3-(trifluoromethylsulfonyl)phenyl]ethanone

C9H6F4O3S — CID 164855330

IUPAC1-[2-fluoro-3-(trifluoromethylsulfonyl)phenyl]ethanone
SMILESCC(=O)c1cccc(S(=O)(=O)C(F)(F)F)c1F
InChIInChI=1S/C9H6F4O3S/c1-5(14)6-3-2-4-7(8(6)10)17(15,16)9(11,12)13/h2-4H,1H3
InChIKeyNCRSQDVFBUIHDI-UHFFFAOYSA-N
MW270.20 g/mol
LogP2.32
Rot. Bonds2

About 1-[2-fluoro-3-(trifluoromethylsulfonyl)phenyl]ethanone

1-[2-fluoro-3-(trifluoromethylsulfonyl)phenyl]ethanone (PubChem CID 164855330) has the molecular formula C9H6F4O3S and a molecular weight of 270.20 g/mol. Its IUPAC name is 1-[2-fluoro-3-(trifluoromethylsulfonyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[2-fluoro-3-(trifluoromethylsulfonyl)phenyl]ethanone
PubChem CID164855330
Molecular FormulaC9H6F4O3S
Molecular Weight270.20 g/mol
Exact Mass270.00
IUPAC Name1-[2-fluoro-3-(trifluoromethylsulfonyl)phenyl]ethanone
SMILESCC(=O)c1cccc(S(=O)(=O)C(F)(F)F)c1F
InChIInChI=1S/C9H6F4O3S/c1-5(14)6-3-2-4-7(8(6)10)17(15,16)9(11,12)13/h2-4H,1H3
InChIKeyNCRSQDVFBUIHDI-UHFFFAOYSA-N
XLogP2.32
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.20
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-3-(trifluoromethylsulfonyl)phenyl]ethanone?
The IUPAC name of 1-[2-fluoro-3-(trifluoromethylsulfonyl)phenyl]ethanone (CID 164855330) is 1-[2-fluoro-3-(trifluoromethylsulfonyl)phenyl]ethanone.
What is the SMILES notation for 1-[2-fluoro-3-(trifluoromethylsulfonyl)phenyl]ethanone?
The canonical SMILES for 1-[2-fluoro-3-(trifluoromethylsulfonyl)phenyl]ethanone is CC(=O)c1cccc(S(=O)(=O)C(F)(F)F)c1F.
What is the InChIKey of 1-[2-fluoro-3-(trifluoromethylsulfonyl)phenyl]ethanone?
The InChIKey is NCRSQDVFBUIHDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F4O3S/c1-5(14)6-3-2-4-7(8(6)10)17(15,16)9(11,12)13/h2-4H,1H3.
What are the key properties of 1-[2-fluoro-3-(trifluoromethylsulfonyl)phenyl]ethanone?
1-[2-fluoro-3-(trifluoromethylsulfonyl)phenyl]ethanone has a molecular weight of 270.20 g/mol, XLogP of 2.32, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-3-(trifluoromethylsulfonyl)phenyl]ethanone is sourced from PubChem (CID 164855330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).