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

C13H16O4S — CID 66367458

IUPAC2,2-dimethyl-3-(4-methylsulfonylphenoxy)cyclobutan-1-one
SMILESCC1(C)C(=O)CC1Oc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C13H16O4S/c1-13(2)11(14)8-12(13)17-9-4-6-10(7-5-9)18(3,15)16/h4-7,12H,8H2,1-3H3
InChIKeyAOIPJJJEZYJSQX-UHFFFAOYSA-N
MW268.33 g/mol
LogP1.84
Rot. Bonds3

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

2,2-dimethyl-3-(4-methylsulfonylphenoxy)cyclobutan-1-one (PubChem CID 66367458) has the molecular formula C13H16O4S and a molecular weight of 268.33 g/mol. Its IUPAC name is 2,2-dimethyl-3-(4-methylsulfonylphenoxy)cyclobutan-1-one.

Molecular Properties

Compound Name2,2-dimethyl-3-(4-methylsulfonylphenoxy)cyclobutan-1-one
PubChem CID66367458
Molecular FormulaC13H16O4S
Molecular Weight268.33 g/mol
Exact Mass268.08
IUPAC Name2,2-dimethyl-3-(4-methylsulfonylphenoxy)cyclobutan-1-one
SMILESCC1(C)C(=O)CC1Oc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C13H16O4S/c1-13(2)11(14)8-12(13)17-9-4-6-10(7-5-9)18(3,15)16/h4-7,12H,8H2,1-3H3
InChIKeyAOIPJJJEZYJSQX-UHFFFAOYSA-N
XLogP1.84
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.33
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-(4-methylsulfonylphenoxy)cyclobutan-1-one?
The IUPAC name of 2,2-dimethyl-3-(4-methylsulfonylphenoxy)cyclobutan-1-one (CID 66367458) is 2,2-dimethyl-3-(4-methylsulfonylphenoxy)cyclobutan-1-one.
What is the SMILES notation for 2,2-dimethyl-3-(4-methylsulfonylphenoxy)cyclobutan-1-one?
The canonical SMILES for 2,2-dimethyl-3-(4-methylsulfonylphenoxy)cyclobutan-1-one is CC1(C)C(=O)CC1Oc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 2,2-dimethyl-3-(4-methylsulfonylphenoxy)cyclobutan-1-one?
The InChIKey is AOIPJJJEZYJSQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4S/c1-13(2)11(14)8-12(13)17-9-4-6-10(7-5-9)18(3,15)16/h4-7,12H,8H2,1-3H3.
What are the key properties of 2,2-dimethyl-3-(4-methylsulfonylphenoxy)cyclobutan-1-one?
2,2-dimethyl-3-(4-methylsulfonylphenoxy)cyclobutan-1-one has a molecular weight of 268.33 g/mol, XLogP of 1.84, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-(4-methylsulfonylphenoxy)cyclobutan-1-one is sourced from PubChem (CID 66367458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).