1-(4-bromophenyl)-2-butylsulfonylethanone

C12H15BrO3S — CID 64636338

IUPAC1-(4-bromophenyl)-2-butylsulfonylethanone
SMILESCCCCS(=O)(=O)CC(=O)c1ccc(Br)cc1
InChIInChI=1S/C12H15BrO3S/c1-2-3-8-17(15,16)9-12(14)10-4-6-11(13)7-5-10/h4-7H,2-3,8-9H2,1H3
InChIKeyLFFIEFUZXMLQIZ-UHFFFAOYSA-N
MW319.22 g/mol
LogP2.85
Rot. Bonds6

About 1-(4-bromophenyl)-2-butylsulfonylethanone

1-(4-bromophenyl)-2-butylsulfonylethanone (PubChem CID 64636338) has the molecular formula C12H15BrO3S and a molecular weight of 319.22 g/mol. Its IUPAC name is 1-(4-bromophenyl)-2-butylsulfonylethanone.

Molecular Properties

Compound Name1-(4-bromophenyl)-2-butylsulfonylethanone
PubChem CID64636338
Molecular FormulaC12H15BrO3S
Molecular Weight319.22 g/mol
Exact Mass317.99
IUPAC Name1-(4-bromophenyl)-2-butylsulfonylethanone
SMILESCCCCS(=O)(=O)CC(=O)c1ccc(Br)cc1
InChIInChI=1S/C12H15BrO3S/c1-2-3-8-17(15,16)9-12(14)10-4-6-11(13)7-5-10/h4-7H,2-3,8-9H2,1H3
InChIKeyLFFIEFUZXMLQIZ-UHFFFAOYSA-N
XLogP2.85
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.22
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-methylphenyl)-2-pentylsulfonylethanone
CID 107764438
2-butylsulfonyl-1-(3,4-dichlorophenyl)ethanone
CID 64637858
1-(4-ethylphenyl)-2-propylsulfonylethanone
CID 64641647
2-butylsulfonyl-1-(3-chlorophenyl)ethanone
CID 64635960
1-(4-bromophenyl)-2-butylsulfonylpropan-1-one
CID 64636147
2-butylsulfonyl-1-(2,4-dimethylphenyl)ethanone
CID 64638048
1-(4-bromophenyl)pentan-1-one;2-fluoropropane
CID 143849337
2-(3-aminopropylsulfonyl)-1-(4-chlorophenyl)ethanone
CID 82180151
1-[4-(4-bromobenzoyl)phenyl]nonan-1-one
CID 158169375
2-(4-bromophenyl)sulfonyl-1-(4-ethylphenyl)ethanone
CID 64643722
1-(4-bromophenyl)-2-pentylsulfanylethanone
CID 107752481
2-ethylsulfonyl-1-phenylethanone
CID 19033550

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-2-butylsulfonylethanone?
The IUPAC name of 1-(4-bromophenyl)-2-butylsulfonylethanone (CID 64636338) is 1-(4-bromophenyl)-2-butylsulfonylethanone.
What is the SMILES notation for 1-(4-bromophenyl)-2-butylsulfonylethanone?
The canonical SMILES for 1-(4-bromophenyl)-2-butylsulfonylethanone is CCCCS(=O)(=O)CC(=O)c1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-2-butylsulfonylethanone?
The InChIKey is LFFIEFUZXMLQIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrO3S/c1-2-3-8-17(15,16)9-12(14)10-4-6-11(13)7-5-10/h4-7H,2-3,8-9H2,1H3.
What are the key properties of 1-(4-bromophenyl)-2-butylsulfonylethanone?
1-(4-bromophenyl)-2-butylsulfonylethanone has a molecular weight of 319.22 g/mol, XLogP of 2.85, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-2-butylsulfonylethanone is sourced from PubChem (CID 64636338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).