1-bromo-4-(1-methylsulfonylethyl)benzene

C9H11BrO2S — CID 102538425

IUPAC1-bromo-4-(1-methylsulfonylethyl)benzene
SMILESCC(c1ccc(Br)cc1)S(C)(=O)=O
InChIInChI=1S/C9H11BrO2S/c1-7(13(2,11)12)8-3-5-9(10)6-4-8/h3-7H,1-2H3
InChIKeyBSQUQSQIKNNDRV-UHFFFAOYSA-N
MW263.16 g/mol
LogP2.55
Rot. Bonds2

About 1-bromo-4-(1-methylsulfonylethyl)benzene

1-bromo-4-(1-methylsulfonylethyl)benzene (PubChem CID 102538425) has the molecular formula C9H11BrO2S and a molecular weight of 263.16 g/mol. Its IUPAC name is 1-bromo-4-(1-methylsulfonylethyl)benzene.

Molecular Properties

Compound Name1-bromo-4-(1-methylsulfonylethyl)benzene
PubChem CID102538425
Molecular FormulaC9H11BrO2S
Molecular Weight263.16 g/mol
Exact Mass261.97
IUPAC Name1-bromo-4-(1-methylsulfonylethyl)benzene
SMILESCC(c1ccc(Br)cc1)S(C)(=O)=O
InChIInChI=1S/C9H11BrO2S/c1-7(13(2,11)12)8-3-5-9(10)6-4-8/h3-7H,1-2H3
InChIKeyBSQUQSQIKNNDRV-UHFFFAOYSA-N
XLogP2.55
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 ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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2-(3-bromophenyl)-6,7-dihydro-5H-1,4-dithiepine 1,1,4,4-tetraoxide
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2-(2-bromophenyl)-6,7-dihydro-5H-1,4-dithiepine 1,1,4,4-tetraoxide
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CID 124203230
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Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-(1-methylsulfonylethyl)benzene?
The IUPAC name of 1-bromo-4-(1-methylsulfonylethyl)benzene (CID 102538425) is 1-bromo-4-(1-methylsulfonylethyl)benzene.
What is the SMILES notation for 1-bromo-4-(1-methylsulfonylethyl)benzene?
The canonical SMILES for 1-bromo-4-(1-methylsulfonylethyl)benzene is CC(c1ccc(Br)cc1)S(C)(=O)=O.
What is the InChIKey of 1-bromo-4-(1-methylsulfonylethyl)benzene?
The InChIKey is BSQUQSQIKNNDRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrO2S/c1-7(13(2,11)12)8-3-5-9(10)6-4-8/h3-7H,1-2H3.
What are the key properties of 1-bromo-4-(1-methylsulfonylethyl)benzene?
1-bromo-4-(1-methylsulfonylethyl)benzene has a molecular weight of 263.16 g/mol, XLogP of 2.55, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-(1-methylsulfonylethyl)benzene is sourced from PubChem (CID 102538425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).