2-(3-bromophenyl)sulfonyl-1-(oxolan-3-yl)ethanone

C12H13BrO4S — CID 104756164

IUPAC2-(3-bromophenyl)sulfonyl-1-(oxolan-3-yl)ethanone
SMILESO=C(CS(=O)(=O)c1cccc(Br)c1)C1CCOC1
InChIInChI=1S/C12H13BrO4S/c13-10-2-1-3-11(6-10)18(15,16)8-12(14)9-4-5-17-7-9/h1-3,6,9H,4-5,7-8H2
InChIKeyZLOVWZDSQKGHSG-UHFFFAOYSA-N
MW333.20 g/mol
LogP1.83
Rot. Bonds4

About 2-(3-bromophenyl)sulfonyl-1-(oxolan-3-yl)ethanone

2-(3-bromophenyl)sulfonyl-1-(oxolan-3-yl)ethanone (PubChem CID 104756164) has the molecular formula C12H13BrO4S and a molecular weight of 333.20 g/mol. Its IUPAC name is 2-(3-bromophenyl)sulfonyl-1-(oxolan-3-yl)ethanone.

Molecular Properties

Compound Name2-(3-bromophenyl)sulfonyl-1-(oxolan-3-yl)ethanone
PubChem CID104756164
Molecular FormulaC12H13BrO4S
Molecular Weight333.20 g/mol
Exact Mass331.97
IUPAC Name2-(3-bromophenyl)sulfonyl-1-(oxolan-3-yl)ethanone
SMILESO=C(CS(=O)(=O)c1cccc(Br)c1)C1CCOC1
InChIInChI=1S/C12H13BrO4S/c13-10-2-1-3-11(6-10)18(15,16)8-12(14)9-4-5-17-7-9/h1-3,6,9H,4-5,7-8H2
InChIKeyZLOVWZDSQKGHSG-UHFFFAOYSA-N
XLogP1.83
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.20
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-nitrophenyl)sulfonyl-1-(oxolan-3-yl)ethanone
CID 104756124
4-[(3-bromophenyl)sulfonylmethyl]oxane
CID 138986033
2-(3-bromophenyl)sulfanyl-1-(oxan-4-yl)ethanone
CID 66142772
1-bromo-3-(cyclohexylmethylsulfonyl)benzene
CID 67130389
1-(4-bromophenyl)-2-(3-bromophenyl)sulfonylethanone
CID 64636377
2-(3-bromophenyl)sulfonyl-1-phenylethanone
CID 64635813
2-(3-bromophenyl)sulfonyl-1-(2-chlorophenyl)ethanone
CID 64637707
2-[2-(3-bromophenyl)sulfonylethyl]-1,3-dioxane
CID 66473772
N-[2-(3-bromophenyl)sulfonylethyl]cyclopropanecarboxamide
CID 138020430
2-(2-bromophenyl)-1-(oxolan-3-yl)ethanone
CID 63564355
(3-bromophenyl)-(oxan-4-yl)methanone
CID 63934842
2-(2,6-dichlorophenyl)-1-(oxolan-3-yl)ethanone
CID 63563601

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)sulfonyl-1-(oxolan-3-yl)ethanone?
The IUPAC name of 2-(3-bromophenyl)sulfonyl-1-(oxolan-3-yl)ethanone (CID 104756164) is 2-(3-bromophenyl)sulfonyl-1-(oxolan-3-yl)ethanone.
What is the SMILES notation for 2-(3-bromophenyl)sulfonyl-1-(oxolan-3-yl)ethanone?
The canonical SMILES for 2-(3-bromophenyl)sulfonyl-1-(oxolan-3-yl)ethanone is O=C(CS(=O)(=O)c1cccc(Br)c1)C1CCOC1.
What is the InChIKey of 2-(3-bromophenyl)sulfonyl-1-(oxolan-3-yl)ethanone?
The InChIKey is ZLOVWZDSQKGHSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrO4S/c13-10-2-1-3-11(6-10)18(15,16)8-12(14)9-4-5-17-7-9/h1-3,6,9H,4-5,7-8H2.
What are the key properties of 2-(3-bromophenyl)sulfonyl-1-(oxolan-3-yl)ethanone?
2-(3-bromophenyl)sulfonyl-1-(oxolan-3-yl)ethanone has a molecular weight of 333.20 g/mol, XLogP of 1.83, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)sulfonyl-1-(oxolan-3-yl)ethanone is sourced from PubChem (CID 104756164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).