4-bromo-1-ethyl-2-methylsulfonylbenzene

C9H11BrO2S — CID 123635045

IUPAC4-bromo-1-ethyl-2-methylsulfonylbenzene
SMILESCCc1ccc(Br)cc1S(C)(=O)=O
InChIInChI=1S/C9H11BrO2S/c1-3-7-4-5-8(10)6-9(7)13(2,11)12/h4-6H,3H2,1-2H3
InChIKeyALTQFDONWVBYQK-UHFFFAOYSA-N
MW263.16 g/mol
LogP2.41
Rot. Bonds2

About 4-bromo-1-ethyl-2-methylsulfonylbenzene

4-bromo-1-ethyl-2-methylsulfonylbenzene (PubChem CID 123635045) has the molecular formula C9H11BrO2S and a molecular weight of 263.16 g/mol. Its IUPAC name is 4-bromo-1-ethyl-2-methylsulfonylbenzene.

Molecular Properties

Compound Name4-bromo-1-ethyl-2-methylsulfonylbenzene
PubChem CID123635045
Molecular FormulaC9H11BrO2S
Molecular Weight263.16 g/mol
Exact Mass261.97
IUPAC Name4-bromo-1-ethyl-2-methylsulfonylbenzene
SMILESCCc1ccc(Br)cc1S(C)(=O)=O
InChIInChI=1S/C9H11BrO2S/c1-3-7-4-5-8(10)6-9(7)13(2,11)12/h4-6H,3H2,1-2H3
InChIKeyALTQFDONWVBYQK-UHFFFAOYSA-N
XLogP2.41
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.16
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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5-bromo-2-(methylsulfonylmethyl)phenol
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1-(bromomethyl)-4-fluoro-2-methylsulfonylbenzene
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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-ethyl-2-methylsulfonylbenzene?
The IUPAC name of 4-bromo-1-ethyl-2-methylsulfonylbenzene (CID 123635045) is 4-bromo-1-ethyl-2-methylsulfonylbenzene.
What is the SMILES notation for 4-bromo-1-ethyl-2-methylsulfonylbenzene?
The canonical SMILES for 4-bromo-1-ethyl-2-methylsulfonylbenzene is CCc1ccc(Br)cc1S(C)(=O)=O.
What is the InChIKey of 4-bromo-1-ethyl-2-methylsulfonylbenzene?
The InChIKey is ALTQFDONWVBYQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrO2S/c1-3-7-4-5-8(10)6-9(7)13(2,11)12/h4-6H,3H2,1-2H3.
What are the key properties of 4-bromo-1-ethyl-2-methylsulfonylbenzene?
4-bromo-1-ethyl-2-methylsulfonylbenzene has a molecular weight of 263.16 g/mol, XLogP of 2.41, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-ethyl-2-methylsulfonylbenzene is sourced from PubChem (CID 123635045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).