4-bromo-2-(fluoromethyl)-1-methylsulfonylbenzene

C8H8BrFO2S — CID 167528188

IUPAC4-bromo-2-(fluoromethyl)-1-methylsulfonylbenzene
SMILESCS(=O)(=O)c1ccc(Br)cc1CF
InChIInChI=1S/C8H8BrFO2S/c1-13(11,12)8-3-2-7(9)4-6(8)5-10/h2-4H,5H2,1H3
InChIKeyIQVFEUUFDUPNCC-UHFFFAOYSA-N
MW267.12 g/mol
LogP2.32
Rot. Bonds2

About 4-bromo-2-(fluoromethyl)-1-methylsulfonylbenzene

4-bromo-2-(fluoromethyl)-1-methylsulfonylbenzene (PubChem CID 167528188) has the molecular formula C8H8BrFO2S and a molecular weight of 267.12 g/mol. Its IUPAC name is 4-bromo-2-(fluoromethyl)-1-methylsulfonylbenzene.

Molecular Properties

Compound Name4-bromo-2-(fluoromethyl)-1-methylsulfonylbenzene
PubChem CID167528188
Molecular FormulaC8H8BrFO2S
Molecular Weight267.12 g/mol
Exact Mass265.94
IUPAC Name4-bromo-2-(fluoromethyl)-1-methylsulfonylbenzene
SMILESCS(=O)(=O)c1ccc(Br)cc1CF
InChIInChI=1S/C8H8BrFO2S/c1-13(11,12)8-3-2-7(9)4-6(8)5-10/h2-4H,5H2,1H3
InChIKeyIQVFEUUFDUPNCC-UHFFFAOYSA-N
XLogP2.32
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.12
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(fluoromethyl)-1-methylsulfonylbenzene?
The IUPAC name of 4-bromo-2-(fluoromethyl)-1-methylsulfonylbenzene (CID 167528188) is 4-bromo-2-(fluoromethyl)-1-methylsulfonylbenzene.
What is the SMILES notation for 4-bromo-2-(fluoromethyl)-1-methylsulfonylbenzene?
The canonical SMILES for 4-bromo-2-(fluoromethyl)-1-methylsulfonylbenzene is CS(=O)(=O)c1ccc(Br)cc1CF.
What is the InChIKey of 4-bromo-2-(fluoromethyl)-1-methylsulfonylbenzene?
The InChIKey is IQVFEUUFDUPNCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrFO2S/c1-13(11,12)8-3-2-7(9)4-6(8)5-10/h2-4H,5H2,1H3.
What are the key properties of 4-bromo-2-(fluoromethyl)-1-methylsulfonylbenzene?
4-bromo-2-(fluoromethyl)-1-methylsulfonylbenzene has a molecular weight of 267.12 g/mol, XLogP of 2.32, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(fluoromethyl)-1-methylsulfonylbenzene is sourced from PubChem (CID 167528188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).