2-(1-oxo-1-phenylpropan-2-yl)sulfonylbutanoic acid

C13H16O5S — CID 82180677

IUPAC2-(1-oxo-1-phenylpropan-2-yl)sulfonylbutanoic acid
SMILESCCC(C(=O)O)S(=O)(=O)C(C)C(=O)c1ccccc1
InChIInChI=1S/C13H16O5S/c1-3-11(13(15)16)19(17,18)9(2)12(14)10-7-5-4-6-8-10/h4-9,11H,3H2,1-2H3,(H,15,16)
InChIKeyIVOMESVHHUHMCC-UHFFFAOYSA-N
MW284.33 g/mol
LogP1.54
Rot. Bonds6

About 2-(1-oxo-1-phenylpropan-2-yl)sulfonylbutanoic acid

2-(1-oxo-1-phenylpropan-2-yl)sulfonylbutanoic acid (PubChem CID 82180677) has the molecular formula C13H16O5S and a molecular weight of 284.33 g/mol. Its IUPAC name is 2-(1-oxo-1-phenylpropan-2-yl)sulfonylbutanoic acid.

Molecular Properties

Compound Name2-(1-oxo-1-phenylpropan-2-yl)sulfonylbutanoic acid
PubChem CID82180677
Molecular FormulaC13H16O5S
Molecular Weight284.33 g/mol
Exact Mass284.07
IUPAC Name2-(1-oxo-1-phenylpropan-2-yl)sulfonylbutanoic acid
SMILESCCC(C(=O)O)S(=O)(=O)C(C)C(=O)c1ccccc1
InChIInChI=1S/C13H16O5S/c1-3-11(13(15)16)19(17,18)9(2)12(14)10-7-5-4-6-8-10/h4-9,11H,3H2,1-2H3,(H,15,16)
InChIKeyIVOMESVHHUHMCC-UHFFFAOYSA-N
XLogP1.54
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.33
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-butylsulfonyl-1-phenylpropan-1-one
CID 64636336
(2R)-2-(benzenesulfonyl)butanoic acid
CID 92981674
2-ethyl-1,3-diphenylpropane-1,3-dione
CID 10514968
2-(3-methylbutylsulfonyl)-1-phenylpropan-1-one
CID 107767949
2-(phenylsulfonimidoyl)butanoic acid
CID 86629473
(2R,3R)-2-hydroxy-3-methyl-1-phenylpentan-1-one
CID 129384215
2-(3-aminopropylsulfonyl)-1-phenylpropan-1-one
CID 82180148
2-fluoro-3-methyl-1-phenylpentan-1-one
CID 10965397
1-phenyl-2-[propan-2-yl(propyl)amino]propan-1-one
CID 43795382
2,2-bis(ethylsulfanyl)-1-phenylethanone
CID 12815307
2-butan-2-ylsulfinyl-1-phenylpropan-1-one
CID 64640065
(2S,3R)-2-ethyl-3-hydroxy-4-methyl-1-phenylpentan-1-one
CID 15750969

Frequently Asked Questions

What is the IUPAC name of 2-(1-oxo-1-phenylpropan-2-yl)sulfonylbutanoic acid?
The IUPAC name of 2-(1-oxo-1-phenylpropan-2-yl)sulfonylbutanoic acid (CID 82180677) is 2-(1-oxo-1-phenylpropan-2-yl)sulfonylbutanoic acid.
What is the SMILES notation for 2-(1-oxo-1-phenylpropan-2-yl)sulfonylbutanoic acid?
The canonical SMILES for 2-(1-oxo-1-phenylpropan-2-yl)sulfonylbutanoic acid is CCC(C(=O)O)S(=O)(=O)C(C)C(=O)c1ccccc1.
What is the InChIKey of 2-(1-oxo-1-phenylpropan-2-yl)sulfonylbutanoic acid?
The InChIKey is IVOMESVHHUHMCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O5S/c1-3-11(13(15)16)19(17,18)9(2)12(14)10-7-5-4-6-8-10/h4-9,11H,3H2,1-2H3,(H,15,16).
What are the key properties of 2-(1-oxo-1-phenylpropan-2-yl)sulfonylbutanoic acid?
2-(1-oxo-1-phenylpropan-2-yl)sulfonylbutanoic acid has a molecular weight of 284.33 g/mol, XLogP of 1.54, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-oxo-1-phenylpropan-2-yl)sulfonylbutanoic acid is sourced from PubChem (CID 82180677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).