2-(benzenesulfonyl)-1-(3-bromo-4-methoxyphenyl)ethanone

C15H13BrO4S — CID 62916683

IUPAC2-(benzenesulfonyl)-1-(3-bromo-4-methoxyphenyl)ethanone
SMILESCOc1ccc(C(=O)CS(=O)(=O)c2ccccc2)cc1Br
InChIInChI=1S/C15H13BrO4S/c1-20-15-8-7-11(9-13(15)16)14(17)10-21(18,19)12-5-3-2-4-6-12/h2-9H,10H2,1H3
InChIKeyQESKHRGTANHWIW-UHFFFAOYSA-N
MW369.24 g/mol
LogP3.11
Rot. Bonds5

About 2-(benzenesulfonyl)-1-(3-bromo-4-methoxyphenyl)ethanone

2-(benzenesulfonyl)-1-(3-bromo-4-methoxyphenyl)ethanone (PubChem CID 62916683) has the molecular formula C15H13BrO4S and a molecular weight of 369.24 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-1-(3-bromo-4-methoxyphenyl)ethanone.

Molecular Properties

Compound Name2-(benzenesulfonyl)-1-(3-bromo-4-methoxyphenyl)ethanone
PubChem CID62916683
Molecular FormulaC15H13BrO4S
Molecular Weight369.24 g/mol
Exact Mass367.97
IUPAC Name2-(benzenesulfonyl)-1-(3-bromo-4-methoxyphenyl)ethanone
SMILESCOc1ccc(C(=O)CS(=O)(=O)c2ccccc2)cc1Br
InChIInChI=1S/C15H13BrO4S/c1-20-15-8-7-11(9-13(15)16)14(17)10-21(18,19)12-5-3-2-4-6-12/h2-9H,10H2,1H3
InChIKeyQESKHRGTANHWIW-UHFFFAOYSA-N
XLogP3.11
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.24
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-bromo-4-methoxyphenyl)-2-thiophen-2-ylsulfonylethanone
CID 64642162
1-(3-bromo-4-methoxyphenyl)-2-phenylethanone
CID 43339868
2-bromo-1-(3-bromo-4-methoxyphenyl)ethanone
CID 2756849
2-(benzenesulfonyl)-1-(3-bromophenyl)ethanone
CID 62917038
1-(3-bromo-4-methoxyphenyl)-2-methoxyethanone
CID 43799540
[2-(3-bromo-4-methoxyphenyl)-2-oxoethyl] 1-(benzenesulfonyl)piperidine-2-carboxylate
CID 42983209
1-(3-bromo-4-methoxyphenyl)-4-methylsulfonylbutan-1-one
CID 114965163
2-(4-methoxyphenyl)sulfonyl-1-phenylethanone
CID 10334404
1-(3-bromo-4-methoxyphenyl)-3-methylbutan-1-one
CID 43161769
1-(3-bromo-4-methoxyphenyl)-2-(2-bromophenyl)sulfanylethanone
CID 43231211
1-(4-bromophenyl)-2-(3-methoxyphenyl)sulfonylethanone
CID 64641583
1-(3-bromo-4-methoxyphenyl)pentan-1-one
CID 43161744

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)-1-(3-bromo-4-methoxyphenyl)ethanone?
The IUPAC name of 2-(benzenesulfonyl)-1-(3-bromo-4-methoxyphenyl)ethanone (CID 62916683) is 2-(benzenesulfonyl)-1-(3-bromo-4-methoxyphenyl)ethanone.
What is the SMILES notation for 2-(benzenesulfonyl)-1-(3-bromo-4-methoxyphenyl)ethanone?
The canonical SMILES for 2-(benzenesulfonyl)-1-(3-bromo-4-methoxyphenyl)ethanone is COc1ccc(C(=O)CS(=O)(=O)c2ccccc2)cc1Br.
What is the InChIKey of 2-(benzenesulfonyl)-1-(3-bromo-4-methoxyphenyl)ethanone?
The InChIKey is QESKHRGTANHWIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrO4S/c1-20-15-8-7-11(9-13(15)16)14(17)10-21(18,19)12-5-3-2-4-6-12/h2-9H,10H2,1H3.
What are the key properties of 2-(benzenesulfonyl)-1-(3-bromo-4-methoxyphenyl)ethanone?
2-(benzenesulfonyl)-1-(3-bromo-4-methoxyphenyl)ethanone has a molecular weight of 369.24 g/mol, XLogP of 3.11, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)-1-(3-bromo-4-methoxyphenyl)ethanone is sourced from PubChem (CID 62916683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).