1-hydroxy-5-methylsulfonyl-1-phenylpentan-2-one

C12H16O4S — CID 103458038

IUPAC1-hydroxy-5-methylsulfonyl-1-phenylpentan-2-one
SMILESCS(=O)(=O)CCCC(=O)C(O)c1ccccc1
InChIInChI=1S/C12H16O4S/c1-17(15,16)9-5-8-11(13)12(14)10-6-3-2-4-7-10/h2-4,6-7,12,14H,5,8-9H2,1H3
InChIKeyWLZIBMZMHZSLQP-UHFFFAOYSA-N
MW256.32 g/mol
LogP1.11
Rot. Bonds6

About 1-hydroxy-5-methylsulfonyl-1-phenylpentan-2-one

1-hydroxy-5-methylsulfonyl-1-phenylpentan-2-one (PubChem CID 103458038) has the molecular formula C12H16O4S and a molecular weight of 256.32 g/mol. Its IUPAC name is 1-hydroxy-5-methylsulfonyl-1-phenylpentan-2-one.

Molecular Properties

Compound Name1-hydroxy-5-methylsulfonyl-1-phenylpentan-2-one
PubChem CID103458038
Molecular FormulaC12H16O4S
Molecular Weight256.32 g/mol
Exact Mass256.08
IUPAC Name1-hydroxy-5-methylsulfonyl-1-phenylpentan-2-one
SMILESCS(=O)(=O)CCCC(=O)C(O)c1ccccc1
InChIInChI=1S/C12H16O4S/c1-17(15,16)9-5-8-11(13)12(14)10-6-3-2-4-7-10/h2-4,6-7,12,14H,5,8-9H2,1H3
InChIKeyWLZIBMZMHZSLQP-UHFFFAOYSA-N
XLogP1.11
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.32
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-hydroxy-5-methoxy-1-phenylpentan-2-one
CID 103458057
(5R)-5-hydroxy-4-oxo-5-phenylpentanoate
CID 102191260
5-methylsulfonyl-2-phenylpentan-1-ol
CID 66058366
1-hydroxy-1-phenylhept-5-yn-2-one
CID 22013177
(1S)-2-(3-methylsulfonylpropylamino)-1-phenylethanol
CID 93451131
4-methylsulfonyl-2-phenylbutanoic acid
CID 65429649
4-methylsulfonyl-1-(4-phenylphenyl)butan-1-ol
CID 65148469
1-hydroxy-4,4-dimethyl-1-phenylpentan-2-one
CID 58128890
1-amino-6-ethylsulfonyl-2-methyl-1-phenylhexan-3-one
CID 116598969
4-amino-N-(3-methylsulfonylpropyl)-4-phenylbutanamide
CID 63323905
(7S)-7-hydroxy-6-oxo-2-(2-oxocyclopropyl)-7-phenylheptanoic acid
CID 163718066
5-hydroxy-1-methylsulfonyloctan-4-one
CID 103453733

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-5-methylsulfonyl-1-phenylpentan-2-one?
The IUPAC name of 1-hydroxy-5-methylsulfonyl-1-phenylpentan-2-one (CID 103458038) is 1-hydroxy-5-methylsulfonyl-1-phenylpentan-2-one.
What is the SMILES notation for 1-hydroxy-5-methylsulfonyl-1-phenylpentan-2-one?
The canonical SMILES for 1-hydroxy-5-methylsulfonyl-1-phenylpentan-2-one is CS(=O)(=O)CCCC(=O)C(O)c1ccccc1.
What is the InChIKey of 1-hydroxy-5-methylsulfonyl-1-phenylpentan-2-one?
The InChIKey is WLZIBMZMHZSLQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4S/c1-17(15,16)9-5-8-11(13)12(14)10-6-3-2-4-7-10/h2-4,6-7,12,14H,5,8-9H2,1H3.
What are the key properties of 1-hydroxy-5-methylsulfonyl-1-phenylpentan-2-one?
1-hydroxy-5-methylsulfonyl-1-phenylpentan-2-one has a molecular weight of 256.32 g/mol, XLogP of 1.11, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-5-methylsulfonyl-1-phenylpentan-2-one is sourced from PubChem (CID 103458038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).