4-(2-bromophenyl)sulfonylbutan-2-one

C10H11BrO3S — CID 64641636

IUPAC4-(2-bromophenyl)sulfonylbutan-2-one
SMILESCC(=O)CCS(=O)(=O)c1ccccc1Br
InChIInChI=1S/C10H11BrO3S/c1-8(12)6-7-15(13,14)10-5-3-2-4-9(10)11/h2-5H,6-7H2,1H3
InChIKeyGVFDCEYBBYALQT-UHFFFAOYSA-N
MW291.17 g/mol
LogP2.20
Rot. Bonds4

About 4-(2-bromophenyl)sulfonylbutan-2-one

4-(2-bromophenyl)sulfonylbutan-2-one (PubChem CID 64641636) has the molecular formula C10H11BrO3S and a molecular weight of 291.17 g/mol. Its IUPAC name is 4-(2-bromophenyl)sulfonylbutan-2-one.

Molecular Properties

Compound Name4-(2-bromophenyl)sulfonylbutan-2-one
PubChem CID64641636
Molecular FormulaC10H11BrO3S
Molecular Weight291.17 g/mol
Exact Mass289.96
IUPAC Name4-(2-bromophenyl)sulfonylbutan-2-one
SMILESCC(=O)CCS(=O)(=O)c1ccccc1Br
InChIInChI=1S/C10H11BrO3S/c1-8(12)6-7-15(13,14)10-5-3-2-4-9(10)11/h2-5H,6-7H2,1H3
InChIKeyGVFDCEYBBYALQT-UHFFFAOYSA-N
XLogP2.20
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.17
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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1-bromo-2-(chloromethylsulfonyl)benzene
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2-[4-(2-bromophenyl)sulfonylbutyl]guanidine
CID 57006965
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CID 106714646
4-[(2-bromophenyl)sulfonylmethyl]benzoic acid
CID 43090958
1-bromo-2-(3-bromo-2-methylpropyl)sulfonylbenzene
CID 64995737
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CID 60990026
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CID 125424894

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromophenyl)sulfonylbutan-2-one?
The IUPAC name of 4-(2-bromophenyl)sulfonylbutan-2-one (CID 64641636) is 4-(2-bromophenyl)sulfonylbutan-2-one.
What is the SMILES notation for 4-(2-bromophenyl)sulfonylbutan-2-one?
The canonical SMILES for 4-(2-bromophenyl)sulfonylbutan-2-one is CC(=O)CCS(=O)(=O)c1ccccc1Br.
What is the InChIKey of 4-(2-bromophenyl)sulfonylbutan-2-one?
The InChIKey is GVFDCEYBBYALQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrO3S/c1-8(12)6-7-15(13,14)10-5-3-2-4-9(10)11/h2-5H,6-7H2,1H3.
What are the key properties of 4-(2-bromophenyl)sulfonylbutan-2-one?
4-(2-bromophenyl)sulfonylbutan-2-one has a molecular weight of 291.17 g/mol, XLogP of 2.20, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromophenyl)sulfonylbutan-2-one is sourced from PubChem (CID 64641636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).