1-[3-bromo-5-(trifluoromethylsulfinyl)phenyl]ethanone

C9H6BrF3O2S — CID 143478118

IUPAC1-[3-bromo-5-(trifluoromethylsulfinyl)phenyl]ethanone
SMILESCC(=O)c1cc(Br)cc(S(=O)C(F)(F)F)c1
InChIInChI=1S/C9H6BrF3O2S/c1-5(14)6-2-7(10)4-8(3-6)16(15)9(11,12)13/h2-4H,1H3
InChIKeyFIOASXMDXBHORS-UHFFFAOYSA-N
MW315.11 g/mol
LogP3.28
Rot. Bonds2

About 1-[3-bromo-5-(trifluoromethylsulfinyl)phenyl]ethanone

1-[3-bromo-5-(trifluoromethylsulfinyl)phenyl]ethanone (PubChem CID 143478118) has the molecular formula C9H6BrF3O2S and a molecular weight of 315.11 g/mol. Its IUPAC name is 1-[3-bromo-5-(trifluoromethylsulfinyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[3-bromo-5-(trifluoromethylsulfinyl)phenyl]ethanone
PubChem CID143478118
Molecular FormulaC9H6BrF3O2S
Molecular Weight315.11 g/mol
Exact Mass313.92
IUPAC Name1-[3-bromo-5-(trifluoromethylsulfinyl)phenyl]ethanone
SMILESCC(=O)c1cc(Br)cc(S(=O)C(F)(F)F)c1
InChIInChI=1S/C9H6BrF3O2S/c1-5(14)6-2-7(10)4-8(3-6)16(15)9(11,12)13/h2-4H,1H3
InChIKeyFIOASXMDXBHORS-UHFFFAOYSA-N
XLogP3.28
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.11
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-[3-bromo-5-(trifluoromethylsulfinyl)phenyl]ethanone 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 1-[3-bromo-5-(trifluoromethylsulfinyl)phenyl]ethanone?
The IUPAC name of 1-[3-bromo-5-(trifluoromethylsulfinyl)phenyl]ethanone (CID 143478118) is 1-[3-bromo-5-(trifluoromethylsulfinyl)phenyl]ethanone.
What is the SMILES notation for 1-[3-bromo-5-(trifluoromethylsulfinyl)phenyl]ethanone?
The canonical SMILES for 1-[3-bromo-5-(trifluoromethylsulfinyl)phenyl]ethanone is CC(=O)c1cc(Br)cc(S(=O)C(F)(F)F)c1.
What is the InChIKey of 1-[3-bromo-5-(trifluoromethylsulfinyl)phenyl]ethanone?
The InChIKey is FIOASXMDXBHORS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrF3O2S/c1-5(14)6-2-7(10)4-8(3-6)16(15)9(11,12)13/h2-4H,1H3.
What are the key properties of 1-[3-bromo-5-(trifluoromethylsulfinyl)phenyl]ethanone?
1-[3-bromo-5-(trifluoromethylsulfinyl)phenyl]ethanone has a molecular weight of 315.11 g/mol, XLogP of 3.28, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-bromo-5-(trifluoromethylsulfinyl)phenyl]ethanone is sourced from PubChem (CID 143478118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).