2-bromo-1-fluoro-4-methylsulfonylbenzene

C7H6BrFO2S — CID 67387081

IUPAC2-bromo-1-fluoro-4-methylsulfonylbenzene
SMILESCS(=O)(=O)c1ccc(F)c(Br)c1
InChIInChI=1S/C7H6BrFO2S/c1-12(10,11)5-2-3-7(9)6(8)4-5/h2-4H,1H3
InChIKeyLVCOOUAQCQKOJG-UHFFFAOYSA-N
MW253.09 g/mol
LogP1.99
Rot. Bonds1

About 2-bromo-1-fluoro-4-methylsulfonylbenzene

2-bromo-1-fluoro-4-methylsulfonylbenzene (PubChem CID 67387081) has the molecular formula C7H6BrFO2S and a molecular weight of 253.09 g/mol. Its IUPAC name is 2-bromo-1-fluoro-4-methylsulfonylbenzene.

Molecular Properties

Compound Name2-bromo-1-fluoro-4-methylsulfonylbenzene
PubChem CID67387081
Molecular FormulaC7H6BrFO2S
Molecular Weight253.09 g/mol
Exact Mass251.93
IUPAC Name2-bromo-1-fluoro-4-methylsulfonylbenzene
SMILESCS(=O)(=O)c1ccc(F)c(Br)c1
InChIInChI=1S/C7H6BrFO2S/c1-12(10,11)5-2-3-7(9)6(8)4-5/h2-4H,1H3
InChIKeyLVCOOUAQCQKOJG-UHFFFAOYSA-N
XLogP1.99
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.09
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-fluoro-4-methylsulfonylbenzene?
The IUPAC name of 2-bromo-1-fluoro-4-methylsulfonylbenzene (CID 67387081) is 2-bromo-1-fluoro-4-methylsulfonylbenzene.
What is the SMILES notation for 2-bromo-1-fluoro-4-methylsulfonylbenzene?
The canonical SMILES for 2-bromo-1-fluoro-4-methylsulfonylbenzene is CS(=O)(=O)c1ccc(F)c(Br)c1.
What is the InChIKey of 2-bromo-1-fluoro-4-methylsulfonylbenzene?
The InChIKey is LVCOOUAQCQKOJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BrFO2S/c1-12(10,11)5-2-3-7(9)6(8)4-5/h2-4H,1H3.
What are the key properties of 2-bromo-1-fluoro-4-methylsulfonylbenzene?
2-bromo-1-fluoro-4-methylsulfonylbenzene has a molecular weight of 253.09 g/mol, XLogP of 1.99, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-fluoro-4-methylsulfonylbenzene is sourced from PubChem (CID 67387081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).