3-methyl-2-phenacylsulfonylbutanoic acid

C13H16O5S — CID 82182844

IUPAC3-methyl-2-phenacylsulfonylbutanoic acid
SMILESCC(C)C(C(=O)O)S(=O)(=O)CC(=O)c1ccccc1
InChIInChI=1S/C13H16O5S/c1-9(2)12(13(15)16)19(17,18)8-11(14)10-6-4-3-5-7-10/h3-7,9,12H,8H2,1-2H3,(H,15,16)
InChIKeyQNJBPHZMYRMMNV-UHFFFAOYSA-N
MW284.33 g/mol
LogP1.39
Rot. Bonds6

About 3-methyl-2-phenacylsulfonylbutanoic acid

3-methyl-2-phenacylsulfonylbutanoic acid (PubChem CID 82182844) has the molecular formula C13H16O5S and a molecular weight of 284.33 g/mol. Its IUPAC name is 3-methyl-2-phenacylsulfonylbutanoic acid.

Molecular Properties

Compound Name3-methyl-2-phenacylsulfonylbutanoic acid
PubChem CID82182844
Molecular FormulaC13H16O5S
Molecular Weight284.33 g/mol
Exact Mass284.07
IUPAC Name3-methyl-2-phenacylsulfonylbutanoic acid
SMILESCC(C)C(C(=O)O)S(=O)(=O)CC(=O)c1ccccc1
InChIInChI=1S/C13H16O5S/c1-9(2)12(13(15)16)19(17,18)8-11(14)10-6-4-3-5-7-10/h3-7,9,12H,8H2,1-2H3,(H,15,16)
InChIKeyQNJBPHZMYRMMNV-UHFFFAOYSA-N
XLogP1.39
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 ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-butan-2-ylsulfonyl-1-phenylethanone
CID 64643739
3-methyl-2-(2-phenylethylsulfonyl)butanoic acid
CID 105354653
2-ethylsulfonyl-1-phenylethanone
CID 19033550
2-[2-(2-bromoanilino)-2-oxoethyl]sulfonyl-3-methylbutanoic acid
CID 105354739
2-oxo-2-phenylethanesulfonamide
CID 13398961
sodium 2-oxo-2-phenylethanesulfonate
CID 23684703
3,4-dimethyl-1-phenylpentan-1-one
CID 24976524
2-[2-(4-fluoroanilino)-2-oxoethyl]sulfonyl-3-methylbutanoic acid
CID 105354779
3-methyl-2-(pyridin-4-ylmethylsulfonyl)butanoic acid
CID 105354705
1-phenyl-4-propan-2-ylsulfonylbutan-1-one
CID 64635424
2-[2-(3-fluoroanilino)-2-oxoethyl]sulfonyl-3-methylbutanoic acid
CID 105354601
1-(4-fluorophenyl)-2-propan-2-ylsulfonylethanone
CID 64638082

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-phenacylsulfonylbutanoic acid?
The IUPAC name of 3-methyl-2-phenacylsulfonylbutanoic acid (CID 82182844) is 3-methyl-2-phenacylsulfonylbutanoic acid.
What is the SMILES notation for 3-methyl-2-phenacylsulfonylbutanoic acid?
The canonical SMILES for 3-methyl-2-phenacylsulfonylbutanoic acid is CC(C)C(C(=O)O)S(=O)(=O)CC(=O)c1ccccc1.
What is the InChIKey of 3-methyl-2-phenacylsulfonylbutanoic acid?
The InChIKey is QNJBPHZMYRMMNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O5S/c1-9(2)12(13(15)16)19(17,18)8-11(14)10-6-4-3-5-7-10/h3-7,9,12H,8H2,1-2H3,(H,15,16).
What are the key properties of 3-methyl-2-phenacylsulfonylbutanoic acid?
3-methyl-2-phenacylsulfonylbutanoic acid has a molecular weight of 284.33 g/mol, XLogP of 1.39, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-phenacylsulfonylbutanoic acid is sourced from PubChem (CID 82182844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).