1-bromo-4-ethylsulfonylbenzene

C8H9BrO2S — CID 11572352

IUPAC1-bromo-4-ethylsulfonylbenzene
SMILESCCS(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C8H9BrO2S/c1-2-12(10,11)8-5-3-7(9)4-6-8/h3-6H,2H2,1H3
InChIKeyUGLVDQBMOMYGJF-UHFFFAOYSA-N
MW249.13 g/mol
LogP2.24
Rot. Bonds2

About 1-bromo-4-ethylsulfonylbenzene

1-bromo-4-ethylsulfonylbenzene (PubChem CID 11572352) has the molecular formula C8H9BrO2S and a molecular weight of 249.13 g/mol. Its IUPAC name is 1-bromo-4-ethylsulfonylbenzene.

Molecular Properties

Compound Name1-bromo-4-ethylsulfonylbenzene
PubChem CID11572352
Molecular FormulaC8H9BrO2S
Molecular Weight249.13 g/mol
Exact Mass247.95
IUPAC Name1-bromo-4-ethylsulfonylbenzene
SMILESCCS(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C8H9BrO2S/c1-2-12(10,11)8-5-3-7(9)4-6-8/h3-6H,2H2,1H3
InChIKeyUGLVDQBMOMYGJF-UHFFFAOYSA-N
XLogP2.24
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.13
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-ethylsulfonylbenzene?
The IUPAC name of 1-bromo-4-ethylsulfonylbenzene (CID 11572352) is 1-bromo-4-ethylsulfonylbenzene.
What is the SMILES notation for 1-bromo-4-ethylsulfonylbenzene?
The canonical SMILES for 1-bromo-4-ethylsulfonylbenzene is CCS(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of 1-bromo-4-ethylsulfonylbenzene?
The InChIKey is UGLVDQBMOMYGJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrO2S/c1-2-12(10,11)8-5-3-7(9)4-6-8/h3-6H,2H2,1H3.
What are the key properties of 1-bromo-4-ethylsulfonylbenzene?
1-bromo-4-ethylsulfonylbenzene has a molecular weight of 249.13 g/mol, XLogP of 2.24, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-ethylsulfonylbenzene is sourced from PubChem (CID 11572352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).