1-bromo-4-(2-methylperoxyethylsulfonyl)benzene

C9H11BrO4S — CID 20735525

IUPAC1-bromo-4-(2-methylperoxyethylsulfonyl)benzene
SMILESCOOCCS(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C9H11BrO4S/c1-13-14-6-7-15(11,12)9-4-2-8(10)3-5-9/h2-5H,6-7H2,1H3
InChIKeyXNOPILIAAYXFAO-UHFFFAOYSA-N
MW295.15 g/mol
LogP1.80
Rot. Bonds5

About 1-bromo-4-(2-methylperoxyethylsulfonyl)benzene

1-bromo-4-(2-methylperoxyethylsulfonyl)benzene (PubChem CID 20735525) has the molecular formula C9H11BrO4S and a molecular weight of 295.15 g/mol. Its IUPAC name is 1-bromo-4-(2-methylperoxyethylsulfonyl)benzene.

Molecular Properties

Compound Name1-bromo-4-(2-methylperoxyethylsulfonyl)benzene
PubChem CID20735525
Molecular FormulaC9H11BrO4S
Molecular Weight295.15 g/mol
Exact Mass293.96
IUPAC Name1-bromo-4-(2-methylperoxyethylsulfonyl)benzene
SMILESCOOCCS(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C9H11BrO4S/c1-13-14-6-7-15(11,12)9-4-2-8(10)3-5-9/h2-5H,6-7H2,1H3
InChIKeyXNOPILIAAYXFAO-UHFFFAOYSA-N
XLogP1.80
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.15
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

1,1'-Sulfonylbis[4-bromobenzene]
CID 95927
1-Bromo-4-(phenylsulfonyl)benzene
CID 89970
1-Bromo-4-(methylsulphonyl)benzene
CID 77014
2-(4-Bromobenzenesulfonyl)acetonitrile
CID 613538
Ethyl 3-[(4-bromophenyl)sulfonyl]propanoate
CID 2054206
2-((4-Bromophenyl)thio)ethanol
CID 203586
Sulfone, p-bromophenyl 2-chloroethyl
CID 99232
3-(4-Bromobenzenesulfonyl)propanoic acid
CID 838566
2-(4-Bromobenzenesulfonyl)ethan-1-ol
CID 15918507
2-(4-Bromobenzenesulfonyl)acetic acid
CID 7744990
Methyl 2-((4-bromophenyl)sulfonyl)acetate
CID 593405
methyl (2E)-3-[(4-bromophenyl)sulfonyl]prop-2-enoate
CID 806000

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-(2-methylperoxyethylsulfonyl)benzene?
The IUPAC name of 1-bromo-4-(2-methylperoxyethylsulfonyl)benzene (CID 20735525) is 1-bromo-4-(2-methylperoxyethylsulfonyl)benzene.
What is the SMILES notation for 1-bromo-4-(2-methylperoxyethylsulfonyl)benzene?
The canonical SMILES for 1-bromo-4-(2-methylperoxyethylsulfonyl)benzene is COOCCS(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of 1-bromo-4-(2-methylperoxyethylsulfonyl)benzene?
The InChIKey is XNOPILIAAYXFAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrO4S/c1-13-14-6-7-15(11,12)9-4-2-8(10)3-5-9/h2-5H,6-7H2,1H3.
What are the key properties of 1-bromo-4-(2-methylperoxyethylsulfonyl)benzene?
1-bromo-4-(2-methylperoxyethylsulfonyl)benzene has a molecular weight of 295.15 g/mol, XLogP of 1.80, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-(2-methylperoxyethylsulfonyl)benzene is sourced from PubChem (CID 20735525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).