3,3-dimethyl-1-(4-methylsulfonylphenoxy)butan-2-one

C13H18O4S — CID 43234950

IUPAC3,3-dimethyl-1-(4-methylsulfonylphenoxy)butan-2-one
SMILESCC(C)(C)C(=O)COc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C13H18O4S/c1-13(2,3)12(14)9-17-10-5-7-11(8-6-10)18(4,15)16/h5-8H,9H2,1-4H3
InChIKeyNENHGPHAAFNVAE-UHFFFAOYSA-N
MW270.35 g/mol
LogP2.08
Rot. Bonds4

About 3,3-dimethyl-1-(4-methylsulfonylphenoxy)butan-2-one

3,3-dimethyl-1-(4-methylsulfonylphenoxy)butan-2-one (PubChem CID 43234950) has the molecular formula C13H18O4S and a molecular weight of 270.35 g/mol. Its IUPAC name is 3,3-dimethyl-1-(4-methylsulfonylphenoxy)butan-2-one.

Molecular Properties

Compound Name3,3-dimethyl-1-(4-methylsulfonylphenoxy)butan-2-one
PubChem CID43234950
Molecular FormulaC13H18O4S
Molecular Weight270.35 g/mol
Exact Mass270.09
IUPAC Name3,3-dimethyl-1-(4-methylsulfonylphenoxy)butan-2-one
SMILESCC(C)(C)C(=O)COc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C13H18O4S/c1-13(2,3)12(14)9-17-10-5-7-11(8-6-10)18(4,15)16/h5-8H,9H2,1-4H3
InChIKeyNENHGPHAAFNVAE-UHFFFAOYSA-N
XLogP2.08
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2,2-Dimethyl-propionic acid 4-[4-(2,2-dimethyl-propionyloxy)-benzenesulfonyl]-phenyl ester
CID 14010416
4-Methyl-4-{4-[4-(2-methyl-4-oxo-pentane-2-sulfonyl)-phenoxy]-benzenesulfonyl}-pentan-2-one
CID 1121835
1-Methylsulfonyl-4-prop-2-enoxybenzene
CID 258441
Propanoic acid, 2-methyl-2-(4-((trifluoromethyl)sulfonyl)phenoxy)-, ethyl ester
CID 213319
(4-(4-Ethoxycarbonylmethoxybenzenesulfonyl)phenoxy)acetic acid ethyl ester
CID 257599
1-{4-[4-(2-Oxo-propane-1-sulfonyl)-phenoxy]-benzenesulfonyl}-propan-2-one
CID 1121815
4-{4-[4-(3-Oxo-butane-1-sulfonyl)-phenoxy]-benzenesulfonyl}-butan-2-one
CID 1121839
Acetic acid, 2-(4-(methylsulfonyl)phenoxy)-
CID 179540
3-(4-Methanesulfonylphenoxy)propanoic acid
CID 43806771
1-Ethoxy-4-(2-ethylsulfonylethylsulfanyl)benzene
CID 72010085
Dimethyl 2,2'-[sulfonylbis(4,1-phenyleneoxy)]diacetate
CID 1368450
1-Butoxy-4-(4-butoxybenzenesulfonyl)benzene
CID 2302731

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-(4-methylsulfonylphenoxy)butan-2-one?
The IUPAC name of 3,3-dimethyl-1-(4-methylsulfonylphenoxy)butan-2-one (CID 43234950) is 3,3-dimethyl-1-(4-methylsulfonylphenoxy)butan-2-one.
What is the SMILES notation for 3,3-dimethyl-1-(4-methylsulfonylphenoxy)butan-2-one?
The canonical SMILES for 3,3-dimethyl-1-(4-methylsulfonylphenoxy)butan-2-one is CC(C)(C)C(=O)COc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 3,3-dimethyl-1-(4-methylsulfonylphenoxy)butan-2-one?
The InChIKey is NENHGPHAAFNVAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4S/c1-13(2,3)12(14)9-17-10-5-7-11(8-6-10)18(4,15)16/h5-8H,9H2,1-4H3.
What are the key properties of 3,3-dimethyl-1-(4-methylsulfonylphenoxy)butan-2-one?
3,3-dimethyl-1-(4-methylsulfonylphenoxy)butan-2-one has a molecular weight of 270.35 g/mol, XLogP of 2.08, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-(4-methylsulfonylphenoxy)butan-2-one is sourced from PubChem (CID 43234950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).