1-(2-bromo-6-fluoro-3-methylsulfonylphenyl)-2,2,2-trifluoroethanone

C9H5BrF4O3S — CID 167528189

IUPAC1-(2-bromo-6-fluoro-3-methylsulfonylphenyl)-2,2,2-trifluoroethanone
SMILESCS(=O)(=O)c1ccc(F)c(C(=O)C(F)(F)F)c1Br
InChIInChI=1S/C9H5BrF4O3S/c1-18(16,17)5-3-2-4(11)6(7(5)10)8(15)9(12,13)14/h2-3H,1H3
InChIKeyDGUZHJPPCXBQDU-UHFFFAOYSA-N
MW349.10 g/mol
LogP2.74
Rot. Bonds2

About 1-(2-bromo-6-fluoro-3-methylsulfonylphenyl)-2,2,2-trifluoroethanone

1-(2-bromo-6-fluoro-3-methylsulfonylphenyl)-2,2,2-trifluoroethanone (PubChem CID 167528189) has the molecular formula C9H5BrF4O3S and a molecular weight of 349.10 g/mol. Its IUPAC name is 1-(2-bromo-6-fluoro-3-methylsulfonylphenyl)-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-(2-bromo-6-fluoro-3-methylsulfonylphenyl)-2,2,2-trifluoroethanone
PubChem CID167528189
Molecular FormulaC9H5BrF4O3S
Molecular Weight349.10 g/mol
Exact Mass347.91
IUPAC Name1-(2-bromo-6-fluoro-3-methylsulfonylphenyl)-2,2,2-trifluoroethanone
SMILESCS(=O)(=O)c1ccc(F)c(C(=O)C(F)(F)F)c1Br
InChIInChI=1S/C9H5BrF4O3S/c1-18(16,17)5-3-2-4(11)6(7(5)10)8(15)9(12,13)14/h2-3H,1H3
InChIKeyDGUZHJPPCXBQDU-UHFFFAOYSA-N
XLogP2.74
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.10
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-Bromo-1-(4-fluoro-3-methanesulfonylphenyl)ethan-1-one
CID 99770935
1-[3-Bromo-5-(trifluoromethylsulfonyl)phenyl]ethanone
CID 57733588
1-[4-(2-Bromo-4-fluorophenyl)sulfonylphenyl]ethanone
CID 59753106
1-(4-Bromo-3-methylphenyl)-2-(2-fluoro-3-methylsulfonylphenyl)ethanone
CID 70039868
4-Bromo-3-methylsulfonylbenzoyl fluoride
CID 140975942
1-[3-Bromo-5-(trifluoromethylsulfinyl)phenyl]ethanone
CID 143478118
(2-Bromo-6-fluoro-3-methylsulfanylphenyl)-cyclopropylmethanone
CID 162524008
1-[2-Fluoro-3-(trifluoromethylsulfonyl)phenyl]ethanone
CID 164855330
1-(2-Bromo-6-fluoro-3-(methylthio)phenyl)-2,2,2-trifluoroethanone
CID 167528147
1-[3-Bromo-5-(trifluoromethylsulfonyl)phenyl]ethanone;ethane
CID 168238811
1-[3-Bromo-5-(trifluoromethylsulfonyl)phenyl]-2-methylpropan-1-one
CID 176622073
(4-Bromo-2,5-difluorophenyl)-(3-methylsulfonylphenyl)methanone
CID 64182899

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-6-fluoro-3-methylsulfonylphenyl)-2,2,2-trifluoroethanone?
The IUPAC name of 1-(2-bromo-6-fluoro-3-methylsulfonylphenyl)-2,2,2-trifluoroethanone (CID 167528189) is 1-(2-bromo-6-fluoro-3-methylsulfonylphenyl)-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-(2-bromo-6-fluoro-3-methylsulfonylphenyl)-2,2,2-trifluoroethanone?
The canonical SMILES for 1-(2-bromo-6-fluoro-3-methylsulfonylphenyl)-2,2,2-trifluoroethanone is CS(=O)(=O)c1ccc(F)c(C(=O)C(F)(F)F)c1Br.
What is the InChIKey of 1-(2-bromo-6-fluoro-3-methylsulfonylphenyl)-2,2,2-trifluoroethanone?
The InChIKey is DGUZHJPPCXBQDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrF4O3S/c1-18(16,17)5-3-2-4(11)6(7(5)10)8(15)9(12,13)14/h2-3H,1H3.
What are the key properties of 1-(2-bromo-6-fluoro-3-methylsulfonylphenyl)-2,2,2-trifluoroethanone?
1-(2-bromo-6-fluoro-3-methylsulfonylphenyl)-2,2,2-trifluoroethanone has a molecular weight of 349.10 g/mol, XLogP of 2.74, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-6-fluoro-3-methylsulfonylphenyl)-2,2,2-trifluoroethanone is sourced from PubChem (CID 167528189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).