2-methyl-1-[4-(3-oxobutan-2-ylsulfonyl)phenyl]propan-1-one

C14H18O4S — CID 82164962

IUPAC2-methyl-1-[4-(3-oxobutan-2-ylsulfonyl)phenyl]propan-1-one
SMILESCC(=O)C(C)S(=O)(=O)c1ccc(C(=O)C(C)C)cc1
InChIInChI=1S/C14H18O4S/c1-9(2)14(16)12-5-7-13(8-6-12)19(17,18)11(4)10(3)15/h5-9,11H,1-4H3
InChIKeyFAJZBBGZFJGFIC-UHFFFAOYSA-N
MW282.36 g/mol
LogP2.28
Rot. Bonds5

About 2-methyl-1-[4-(3-oxobutan-2-ylsulfonyl)phenyl]propan-1-one

2-methyl-1-[4-(3-oxobutan-2-ylsulfonyl)phenyl]propan-1-one (PubChem CID 82164962) has the molecular formula C14H18O4S and a molecular weight of 282.36 g/mol. Its IUPAC name is 2-methyl-1-[4-(3-oxobutan-2-ylsulfonyl)phenyl]propan-1-one.

Molecular Properties

Compound Name2-methyl-1-[4-(3-oxobutan-2-ylsulfonyl)phenyl]propan-1-one
PubChem CID82164962
Molecular FormulaC14H18O4S
Molecular Weight282.36 g/mol
Exact Mass282.09
IUPAC Name2-methyl-1-[4-(3-oxobutan-2-ylsulfonyl)phenyl]propan-1-one
SMILESCC(=O)C(C)S(=O)(=O)c1ccc(C(=O)C(C)C)cc1
InChIInChI=1S/C14H18O4S/c1-9(2)14(16)12-5-7-13(8-6-12)19(17,18)11(4)10(3)15/h5-9,11H,1-4H3
InChIKeyFAJZBBGZFJGFIC-UHFFFAOYSA-N
XLogP2.28
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-propanoylphenyl)sulfonylbutan-2-one
CID 82164567
2-methyl-1-(4-methylsulfonylphenyl)propan-1-one
CID 11229875
4-(2-methylpropanoyl)-N-propan-2-ylbenzenesulfonamide
CID 82164855
2-(4-chlorophenyl)sulfonyl-1-(4-fluorophenyl)propan-1-one
CID 64643284
ethyl 2-[4-(2-methylpropanoyl)phenyl]sulfonylacetate
CID 82164947
(2R)-2-(4-fluorophenyl)sulfonylpropanoic acid
CID 28753557
1-propan-2-ylsulfonyl-4-prop-1-en-2-ylbenzene
CID 89343699
2-(benzenesulfonyl)-1-(4-chlorophenyl)propan-1-one
CID 62916858
N-cyclopropyl-4-(2-methylpropanoyl)benzenesulfonamide
CID 82164865
ethyl 3-[4-(2-methylpropanoyl)phenyl]sulfonylpropanoate
CID 94779855
2-methyl-1-(4-sulfanylphenyl)propan-1-one
CID 13166665
3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethyl]-1-[4-(2-methylpropanoyl)phenyl]propan-1-one
CID 139307124

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[4-(3-oxobutan-2-ylsulfonyl)phenyl]propan-1-one?
The IUPAC name of 2-methyl-1-[4-(3-oxobutan-2-ylsulfonyl)phenyl]propan-1-one (CID 82164962) is 2-methyl-1-[4-(3-oxobutan-2-ylsulfonyl)phenyl]propan-1-one.
What is the SMILES notation for 2-methyl-1-[4-(3-oxobutan-2-ylsulfonyl)phenyl]propan-1-one?
The canonical SMILES for 2-methyl-1-[4-(3-oxobutan-2-ylsulfonyl)phenyl]propan-1-one is CC(=O)C(C)S(=O)(=O)c1ccc(C(=O)C(C)C)cc1.
What is the InChIKey of 2-methyl-1-[4-(3-oxobutan-2-ylsulfonyl)phenyl]propan-1-one?
The InChIKey is FAJZBBGZFJGFIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4S/c1-9(2)14(16)12-5-7-13(8-6-12)19(17,18)11(4)10(3)15/h5-9,11H,1-4H3.
What are the key properties of 2-methyl-1-[4-(3-oxobutan-2-ylsulfonyl)phenyl]propan-1-one?
2-methyl-1-[4-(3-oxobutan-2-ylsulfonyl)phenyl]propan-1-one has a molecular weight of 282.36 g/mol, XLogP of 2.28, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[4-(3-oxobutan-2-ylsulfonyl)phenyl]propan-1-one is sourced from PubChem (CID 82164962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).