2-butylsulfonyl-1-phenylpropan-1-one

C13H18O3S — CID 64636336

IUPAC2-butylsulfonyl-1-phenylpropan-1-one
SMILESCCCCS(=O)(=O)C(C)C(=O)c1ccccc1
InChIInChI=1S/C13H18O3S/c1-3-4-10-17(15,16)11(2)13(14)12-8-6-5-7-9-12/h5-9,11H,3-4,10H2,1-2H3
InChIKeyBOEYNANGYNCKJZ-UHFFFAOYSA-N
MW254.35 g/mol
LogP2.47
Rot. Bonds6

About 2-butylsulfonyl-1-phenylpropan-1-one

2-butylsulfonyl-1-phenylpropan-1-one (PubChem CID 64636336) has the molecular formula C13H18O3S and a molecular weight of 254.35 g/mol. Its IUPAC name is 2-butylsulfonyl-1-phenylpropan-1-one.

Molecular Properties

Compound Name2-butylsulfonyl-1-phenylpropan-1-one
PubChem CID64636336
Molecular FormulaC13H18O3S
Molecular Weight254.35 g/mol
Exact Mass254.10
IUPAC Name2-butylsulfonyl-1-phenylpropan-1-one
SMILESCCCCS(=O)(=O)C(C)C(=O)c1ccccc1
InChIInChI=1S/C13H18O3S/c1-3-4-10-17(15,16)11(2)13(14)12-8-6-5-7-9-12/h5-9,11H,3-4,10H2,1-2H3
InChIKeyBOEYNANGYNCKJZ-UHFFFAOYSA-N
XLogP2.47
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-aminopropylsulfonyl)-1-phenylpropan-1-one
CID 82180148
1-(4-bromophenyl)-2-butylsulfonylpropan-1-one
CID 64636147
2-(3-methylbutylsulfonyl)-1-phenylpropan-1-one
CID 107767949
2-(1-oxo-1-phenylpropan-2-yl)sulfonylbutanoic acid
CID 82180677
2-butylsulfonyl-1-(2,4-dichlorophenyl)propan-1-one
CID 64637284
2-pentyl-1-phenylheptan-1-one
CID 67882345
1-phenyl-4-propan-2-ylsulfonylbutan-1-one
CID 64635424
2-octadecylsulfonylpropanoic acid
CID 22623737
dodecane-1-sulfonic acid;2-hydroxy-1,2-diphenylethanone
CID 157232033
1-phenyl-2-(piperidin-4-ylmethylsulfonyl)propan-1-one
CID 82182034
1-phenyl-2-propoxypropan-1-one
CID 43801137
(2S)-2-amino-1-phenylhexan-1-one
CID 139626010

Frequently Asked Questions

What is the IUPAC name of 2-butylsulfonyl-1-phenylpropan-1-one?
The IUPAC name of 2-butylsulfonyl-1-phenylpropan-1-one (CID 64636336) is 2-butylsulfonyl-1-phenylpropan-1-one.
What is the SMILES notation for 2-butylsulfonyl-1-phenylpropan-1-one?
The canonical SMILES for 2-butylsulfonyl-1-phenylpropan-1-one is CCCCS(=O)(=O)C(C)C(=O)c1ccccc1.
What is the InChIKey of 2-butylsulfonyl-1-phenylpropan-1-one?
The InChIKey is BOEYNANGYNCKJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3S/c1-3-4-10-17(15,16)11(2)13(14)12-8-6-5-7-9-12/h5-9,11H,3-4,10H2,1-2H3.
What are the key properties of 2-butylsulfonyl-1-phenylpropan-1-one?
2-butylsulfonyl-1-phenylpropan-1-one has a molecular weight of 254.35 g/mol, XLogP of 2.47, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylsulfonyl-1-phenylpropan-1-one is sourced from PubChem (CID 64636336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).