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

C13H18O4S — CID 43612923

IUPAC3,3-dimethyl-1-(3-methylsulfonylphenoxy)butan-2-one
SMILESCC(C)(C)C(=O)COc1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C13H18O4S/c1-13(2,3)12(14)9-17-10-6-5-7-11(8-10)18(4,15)16/h5-8H,9H2,1-4H3
InChIKeyAQZDGDYKKJPATR-UHFFFAOYSA-N
MW270.35 g/mol
LogP2.08
Rot. Bonds4

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

3,3-dimethyl-1-(3-methylsulfonylphenoxy)butan-2-one (PubChem CID 43612923) has the molecular formula C13H18O4S and a molecular weight of 270.35 g/mol. Its IUPAC name is 3,3-dimethyl-1-(3-methylsulfonylphenoxy)butan-2-one.

Molecular Properties

Compound Name3,3-dimethyl-1-(3-methylsulfonylphenoxy)butan-2-one
PubChem CID43612923
Molecular FormulaC13H18O4S
Molecular Weight270.35 g/mol
Exact Mass270.09
IUPAC Name3,3-dimethyl-1-(3-methylsulfonylphenoxy)butan-2-one
SMILESCC(C)(C)C(=O)COc1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C13H18O4S/c1-13(2,3)12(14)9-17-10-6-5-7-11(8-10)18(4,15)16/h5-8H,9H2,1-4H3
InChIKeyAQZDGDYKKJPATR-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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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-(3-methylsulfonylphenoxy)butan-2-one?
The IUPAC name of 3,3-dimethyl-1-(3-methylsulfonylphenoxy)butan-2-one (CID 43612923) is 3,3-dimethyl-1-(3-methylsulfonylphenoxy)butan-2-one.
What is the SMILES notation for 3,3-dimethyl-1-(3-methylsulfonylphenoxy)butan-2-one?
The canonical SMILES for 3,3-dimethyl-1-(3-methylsulfonylphenoxy)butan-2-one is CC(C)(C)C(=O)COc1cccc(S(C)(=O)=O)c1.
What is the InChIKey of 3,3-dimethyl-1-(3-methylsulfonylphenoxy)butan-2-one?
The InChIKey is AQZDGDYKKJPATR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4S/c1-13(2,3)12(14)9-17-10-6-5-7-11(8-10)18(4,15)16/h5-8H,9H2,1-4H3.
What are the key properties of 3,3-dimethyl-1-(3-methylsulfonylphenoxy)butan-2-one?
3,3-dimethyl-1-(3-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-(3-methylsulfonylphenoxy)butan-2-one is sourced from PubChem (CID 43612923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).