1-bromo-3-methylsulfonylbenzene

C7H7BrO2S — CID 2757146

IUPAC1-bromo-3-methylsulfonylbenzene
SMILESCS(=O)(=O)c1cccc(Br)c1
InChIInChI=1S/C7H7BrO2S/c1-11(9,10)7-4-2-3-6(8)5-7/h2-5H,1H3
InChIKeyWBOMXUMQOVQNKT-UHFFFAOYSA-N
MW235.10 g/mol
LogP1.85
Rot. Bonds1

About 1-bromo-3-methylsulfonylbenzene

1-bromo-3-methylsulfonylbenzene (PubChem CID 2757146) has the molecular formula C7H7BrO2S and a molecular weight of 235.10 g/mol. Its IUPAC name is 1-bromo-3-methylsulfonylbenzene.

Molecular Properties

Compound Name1-bromo-3-methylsulfonylbenzene
PubChem CID2757146
Molecular FormulaC7H7BrO2S
Molecular Weight235.10 g/mol
Exact Mass233.94
IUPAC Name1-bromo-3-methylsulfonylbenzene
SMILESCS(=O)(=O)c1cccc(Br)c1
InChIInChI=1S/C7H7BrO2S/c1-11(9,10)7-4-2-3-6(8)5-7/h2-5H,1H3
InChIKeyWBOMXUMQOVQNKT-UHFFFAOYSA-N
XLogP1.85
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.10
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-methylsulfonylbenzene?
The IUPAC name of 1-bromo-3-methylsulfonylbenzene (CID 2757146) is 1-bromo-3-methylsulfonylbenzene.
What is the SMILES notation for 1-bromo-3-methylsulfonylbenzene?
The canonical SMILES for 1-bromo-3-methylsulfonylbenzene is CS(=O)(=O)c1cccc(Br)c1.
What is the InChIKey of 1-bromo-3-methylsulfonylbenzene?
The InChIKey is WBOMXUMQOVQNKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BrO2S/c1-11(9,10)7-4-2-3-6(8)5-7/h2-5H,1H3.
What are the key properties of 1-bromo-3-methylsulfonylbenzene?
1-bromo-3-methylsulfonylbenzene has a molecular weight of 235.10 g/mol, XLogP of 1.85, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-methylsulfonylbenzene is sourced from PubChem (CID 2757146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).