1-bromo-3-ethyl-5-methylsulfonylbenzene

C9H11BrO2S — CID 171366283

IUPAC1-bromo-3-ethyl-5-methylsulfonylbenzene
SMILESCCc1cc(Br)cc(S(C)(=O)=O)c1
InChIInChI=1S/C9H11BrO2S/c1-3-7-4-8(10)6-9(5-7)13(2,11)12/h4-6H,3H2,1-2H3
InChIKeyRASQZVQOQSXPIX-UHFFFAOYSA-N
MW263.16 g/mol
LogP2.41
Rot. Bonds2

About 1-bromo-3-ethyl-5-methylsulfonylbenzene

1-bromo-3-ethyl-5-methylsulfonylbenzene (PubChem CID 171366283) has the molecular formula C9H11BrO2S and a molecular weight of 263.16 g/mol. Its IUPAC name is 1-bromo-3-ethyl-5-methylsulfonylbenzene.

Molecular Properties

Compound Name1-bromo-3-ethyl-5-methylsulfonylbenzene
PubChem CID171366283
Molecular FormulaC9H11BrO2S
Molecular Weight263.16 g/mol
Exact Mass261.97
IUPAC Name1-bromo-3-ethyl-5-methylsulfonylbenzene
SMILESCCc1cc(Br)cc(S(C)(=O)=O)c1
InChIInChI=1S/C9H11BrO2S/c1-3-7-4-8(10)6-9(5-7)13(2,11)12/h4-6H,3H2,1-2H3
InChIKeyRASQZVQOQSXPIX-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

1-ethyl-4-methylsulfonylbenzene
CID 143759723
1-bromo-3-ethyl-5-methylbenzene;ethane
CID 142064327
2-(3-bromo-5-methylsulfonylphenyl)sulfanyl-5-ethylthiophene
CID 158418753
3-bromo-5-(hydroxymethyl)benzenesulfonyl fluoride
CID 165477325
2-ethyl-6-methylsulfonylnaphthalene
CID 67478428
1-[chloro-(4-ethylphenyl)methyl]-3-methylsulfonylbenzene
CID 61085396
2-bromo-1,3-dichloro-5-methylsulfonylbenzene
CID 53416560
lithium;hydride;1,3,5-triethylbenzene
CID 174873379
2-(3-bromo-5-ethylphenyl)propanal
CID 134639873
1-(3-bromo-5-ethylphenyl)ethanol
CID 84692416
1-(bromomethyl)-3-methylsulfonylbenzene
CID 22456694
4-bromo-1-ethyl-2-methylsulfonylbenzene
CID 123635045

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-ethyl-5-methylsulfonylbenzene?
The IUPAC name of 1-bromo-3-ethyl-5-methylsulfonylbenzene (CID 171366283) is 1-bromo-3-ethyl-5-methylsulfonylbenzene.
What is the SMILES notation for 1-bromo-3-ethyl-5-methylsulfonylbenzene?
The canonical SMILES for 1-bromo-3-ethyl-5-methylsulfonylbenzene is CCc1cc(Br)cc(S(C)(=O)=O)c1.
What is the InChIKey of 1-bromo-3-ethyl-5-methylsulfonylbenzene?
The InChIKey is RASQZVQOQSXPIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrO2S/c1-3-7-4-8(10)6-9(5-7)13(2,11)12/h4-6H,3H2,1-2H3.
What are the key properties of 1-bromo-3-ethyl-5-methylsulfonylbenzene?
1-bromo-3-ethyl-5-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 1-bromo-3-ethyl-5-methylsulfonylbenzene is sourced from PubChem (CID 171366283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).