1-bromo-4-(methylsulfonylmethyl)benzene

C8H9BrO2S — CID 2761415

IUPAC1-bromo-4-(methylsulfonylmethyl)benzene
SMILESCS(=O)(=O)Cc1ccc(Br)cc1
InChIInChI=1S/C8H9BrO2S/c1-12(10,11)6-7-2-4-8(9)5-3-7/h2-5H,6H2,1H3
InChIKeyCCSFLRBJHQPXFL-UHFFFAOYSA-N
MW249.13 g/mol
LogP1.99
Rot. Bonds2

About 1-bromo-4-(methylsulfonylmethyl)benzene

1-bromo-4-(methylsulfonylmethyl)benzene (PubChem CID 2761415) has the molecular formula C8H9BrO2S and a molecular weight of 249.13 g/mol. Its IUPAC name is 1-bromo-4-(methylsulfonylmethyl)benzene.

Molecular Properties

Compound Name1-bromo-4-(methylsulfonylmethyl)benzene
PubChem CID2761415
Molecular FormulaC8H9BrO2S
Molecular Weight249.13 g/mol
Exact Mass247.95
IUPAC Name1-bromo-4-(methylsulfonylmethyl)benzene
SMILESCS(=O)(=O)Cc1ccc(Br)cc1
InChIInChI=1S/C8H9BrO2S/c1-12(10,11)6-7-2-4-8(9)5-3-7/h2-5H,6H2,1H3
InChIKeyCCSFLRBJHQPXFL-UHFFFAOYSA-N
XLogP1.99
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 ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-(methylsulfonylmethyl)benzene?
The IUPAC name of 1-bromo-4-(methylsulfonylmethyl)benzene (CID 2761415) is 1-bromo-4-(methylsulfonylmethyl)benzene.
What is the SMILES notation for 1-bromo-4-(methylsulfonylmethyl)benzene?
The canonical SMILES for 1-bromo-4-(methylsulfonylmethyl)benzene is CS(=O)(=O)Cc1ccc(Br)cc1.
What is the InChIKey of 1-bromo-4-(methylsulfonylmethyl)benzene?
The InChIKey is CCSFLRBJHQPXFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrO2S/c1-12(10,11)6-7-2-4-8(9)5-3-7/h2-5H,6H2,1H3.
What are the key properties of 1-bromo-4-(methylsulfonylmethyl)benzene?
1-bromo-4-(methylsulfonylmethyl)benzene has a molecular weight of 249.13 g/mol, XLogP of 1.99, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-(methylsulfonylmethyl)benzene is sourced from PubChem (CID 2761415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).