3-(2-methylsulfonylphenyl)pentan-2-one

C12H16O3S — CID 63196318

IUPAC3-(2-methylsulfonylphenyl)pentan-2-one
SMILESCCC(C(C)=O)c1ccccc1S(C)(=O)=O
InChIInChI=1S/C12H16O3S/c1-4-10(9(2)13)11-7-5-6-8-12(11)16(3,14)15/h5-8,10H,4H2,1-3H3
InChIKeyFQXHJOIFIOAURK-UHFFFAOYSA-N
MW240.32 g/mol
LogP2.17
Rot. Bonds4

About 3-(2-methylsulfonylphenyl)pentan-2-one

3-(2-methylsulfonylphenyl)pentan-2-one (PubChem CID 63196318) has the molecular formula C12H16O3S and a molecular weight of 240.32 g/mol. Its IUPAC name is 3-(2-methylsulfonylphenyl)pentan-2-one.

Molecular Properties

Compound Name3-(2-methylsulfonylphenyl)pentan-2-one
PubChem CID63196318
Molecular FormulaC12H16O3S
Molecular Weight240.32 g/mol
Exact Mass240.08
IUPAC Name3-(2-methylsulfonylphenyl)pentan-2-one
SMILESCCC(C(C)=O)c1ccccc1S(C)(=O)=O
InChIInChI=1S/C12H16O3S/c1-4-10(9(2)13)11-7-5-6-8-12(11)16(3,14)15/h5-8,10H,4H2,1-3H3
InChIKeyFQXHJOIFIOAURK-UHFFFAOYSA-N
XLogP2.17
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.32
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2-(trifluoromethylsulfonyl)phenyl]pentan-2-one
CID 63196973
N-methyl-2-(2-oxopentan-3-yl)benzenesulfonamide
CID 63196525
3-(2-methylsulfonylphenyl)pentan-2-ol
CID 63201177
3,4-dihydroxy-4-(2-methylsulfonylphenyl)butanamide
CID 171899451
(1R,2R)-2-(butan-2-ylideneamino)-1-(2-methylsulfonylphenyl)propane-1,3-diol
CID 175083612
4-amino-1-(2-methylsulfonylphenyl)butane-1,2-diol
CID 171881534
2-methylsulfonyl-N-pentan-3-ylbenzamide
CID 16625808
benzene;ethane;3-phenylpentan-2-one;bis(1,1,1-trifluoroethane)
CID 91500791
3-quinolin-4-ylpentan-2-one
CID 63196425
N-methyl-3-(2-methylsulfonylphenyl)butan-2-amine
CID 63200036
2-[(2-methylsulfonylanilino)methyl]butanoic acid
CID 65223947
[2-[(2R)-butan-2-yl]phenyl] 2-methylsulfonylbenzenesulfonate
CID 39977787

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylsulfonylphenyl)pentan-2-one?
The IUPAC name of 3-(2-methylsulfonylphenyl)pentan-2-one (CID 63196318) is 3-(2-methylsulfonylphenyl)pentan-2-one.
What is the SMILES notation for 3-(2-methylsulfonylphenyl)pentan-2-one?
The canonical SMILES for 3-(2-methylsulfonylphenyl)pentan-2-one is CCC(C(C)=O)c1ccccc1S(C)(=O)=O.
What is the InChIKey of 3-(2-methylsulfonylphenyl)pentan-2-one?
The InChIKey is FQXHJOIFIOAURK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3S/c1-4-10(9(2)13)11-7-5-6-8-12(11)16(3,14)15/h5-8,10H,4H2,1-3H3.
What are the key properties of 3-(2-methylsulfonylphenyl)pentan-2-one?
3-(2-methylsulfonylphenyl)pentan-2-one has a molecular weight of 240.32 g/mol, XLogP of 2.17, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylsulfonylphenyl)pentan-2-one is sourced from PubChem (CID 63196318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).