4-bromo-1-methyl-2-methylsulfonylbenzene

C8H9BrO2S — CID 2761056

IUPAC4-bromo-1-methyl-2-methylsulfonylbenzene
SMILESCc1ccc(Br)cc1S(C)(=O)=O
InChIInChI=1S/C8H9BrO2S/c1-6-3-4-7(9)5-8(6)12(2,10)11/h3-5H,1-2H3
InChIKeySRYXZVWRMOFVCO-UHFFFAOYSA-N
MW249.13 g/mol
LogP2.16
Rot. Bonds1

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

4-bromo-1-methyl-2-methylsulfonylbenzene (PubChem CID 2761056) has the molecular formula C8H9BrO2S and a molecular weight of 249.13 g/mol. Its IUPAC name is 4-bromo-1-methyl-2-methylsulfonylbenzene.

Molecular Properties

Compound Name4-bromo-1-methyl-2-methylsulfonylbenzene
PubChem CID2761056
Molecular FormulaC8H9BrO2S
Molecular Weight249.13 g/mol
Exact Mass247.95
IUPAC Name4-bromo-1-methyl-2-methylsulfonylbenzene
SMILESCc1ccc(Br)cc1S(C)(=O)=O
InChIInChI=1S/C8H9BrO2S/c1-6-3-4-7(9)5-8(6)12(2,10)11/h3-5H,1-2H3
InChIKeySRYXZVWRMOFVCO-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 4-bromo-1-methyl-2-methylsulfonylbenzene?
The IUPAC name of 4-bromo-1-methyl-2-methylsulfonylbenzene (CID 2761056) is 4-bromo-1-methyl-2-methylsulfonylbenzene.
What is the SMILES notation for 4-bromo-1-methyl-2-methylsulfonylbenzene?
The canonical SMILES for 4-bromo-1-methyl-2-methylsulfonylbenzene is Cc1ccc(Br)cc1S(C)(=O)=O.
What is the InChIKey of 4-bromo-1-methyl-2-methylsulfonylbenzene?
The InChIKey is SRYXZVWRMOFVCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrO2S/c1-6-3-4-7(9)5-8(6)12(2,10)11/h3-5H,1-2H3.
What are the key properties of 4-bromo-1-methyl-2-methylsulfonylbenzene?
4-bromo-1-methyl-2-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 4-bromo-1-methyl-2-methylsulfonylbenzene is sourced from PubChem (CID 2761056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).