2-bromo-1-methyl-4-methylsulfonylbenzene

C8H9BrO2S — CID 53216987

IUPAC2-bromo-1-methyl-4-methylsulfonylbenzene
SMILESCc1ccc(S(C)(=O)=O)cc1Br
InChIInChI=1S/C8H9BrO2S/c1-6-3-4-7(5-8(6)9)12(2,10)11/h3-5H,1-2H3
InChIKeyAIRSBUZFXFIKHJ-UHFFFAOYSA-N
MW249.13 g/mol
LogP2.16
Rot. Bonds1

About 2-bromo-1-methyl-4-methylsulfonylbenzene

2-bromo-1-methyl-4-methylsulfonylbenzene (PubChem CID 53216987) has the molecular formula C8H9BrO2S and a molecular weight of 249.13 g/mol. Its IUPAC name is 2-bromo-1-methyl-4-methylsulfonylbenzene.

Molecular Properties

Compound Name2-bromo-1-methyl-4-methylsulfonylbenzene
PubChem CID53216987
Molecular FormulaC8H9BrO2S
Molecular Weight249.13 g/mol
Exact Mass247.95
IUPAC Name2-bromo-1-methyl-4-methylsulfonylbenzene
SMILESCc1ccc(S(C)(=O)=O)cc1Br
InChIInChI=1S/C8H9BrO2S/c1-6-3-4-7(5-8(6)9)12(2,10)11/h3-5H,1-2H3
InChIKeyAIRSBUZFXFIKHJ-UHFFFAOYSA-N
XLogP2.16
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.13
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-methyl-4-methylsulfonylbenzene?
The IUPAC name of 2-bromo-1-methyl-4-methylsulfonylbenzene (CID 53216987) is 2-bromo-1-methyl-4-methylsulfonylbenzene.
What is the SMILES notation for 2-bromo-1-methyl-4-methylsulfonylbenzene?
The canonical SMILES for 2-bromo-1-methyl-4-methylsulfonylbenzene is Cc1ccc(S(C)(=O)=O)cc1Br.
What is the InChIKey of 2-bromo-1-methyl-4-methylsulfonylbenzene?
The InChIKey is AIRSBUZFXFIKHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrO2S/c1-6-3-4-7(5-8(6)9)12(2,10)11/h3-5H,1-2H3.
What are the key properties of 2-bromo-1-methyl-4-methylsulfonylbenzene?
2-bromo-1-methyl-4-methylsulfonylbenzene has a molecular weight of 249.13 g/mol, XLogP of 2.16, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-methyl-4-methylsulfonylbenzene is sourced from PubChem (CID 53216987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).