3-(3-methylsulfonylphenoxy)cyclopentan-1-one

C12H14O4S — CID 79643685

IUPAC3-(3-methylsulfonylphenoxy)cyclopentan-1-one
SMILESCS(=O)(=O)c1cccc(OC2CCC(=O)C2)c1
InChIInChI=1S/C12H14O4S/c1-17(14,15)12-4-2-3-10(8-12)16-11-6-5-9(13)7-11/h2-4,8,11H,5-7H2,1H3
InChIKeyUMTQAKQVCGAFTK-UHFFFAOYSA-N
MW254.31 g/mol
LogP1.59
Rot. Bonds3

About 3-(3-methylsulfonylphenoxy)cyclopentan-1-one

3-(3-methylsulfonylphenoxy)cyclopentan-1-one (PubChem CID 79643685) has the molecular formula C12H14O4S and a molecular weight of 254.31 g/mol. Its IUPAC name is 3-(3-methylsulfonylphenoxy)cyclopentan-1-one.

Molecular Properties

Compound Name3-(3-methylsulfonylphenoxy)cyclopentan-1-one
PubChem CID79643685
Molecular FormulaC12H14O4S
Molecular Weight254.31 g/mol
Exact Mass254.06
IUPAC Name3-(3-methylsulfonylphenoxy)cyclopentan-1-one
SMILESCS(=O)(=O)c1cccc(OC2CCC(=O)C2)c1
InChIInChI=1S/C12H14O4S/c1-17(14,15)12-4-2-3-10(8-12)16-11-6-5-9(13)7-11/h2-4,8,11H,5-7H2,1H3
InChIKeyUMTQAKQVCGAFTK-UHFFFAOYSA-N
XLogP1.59
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.31
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methylsulfonylphenoxy)cyclopentan-1-one?
The IUPAC name of 3-(3-methylsulfonylphenoxy)cyclopentan-1-one (CID 79643685) is 3-(3-methylsulfonylphenoxy)cyclopentan-1-one.
What is the SMILES notation for 3-(3-methylsulfonylphenoxy)cyclopentan-1-one?
The canonical SMILES for 3-(3-methylsulfonylphenoxy)cyclopentan-1-one is CS(=O)(=O)c1cccc(OC2CCC(=O)C2)c1.
What is the InChIKey of 3-(3-methylsulfonylphenoxy)cyclopentan-1-one?
The InChIKey is UMTQAKQVCGAFTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4S/c1-17(14,15)12-4-2-3-10(8-12)16-11-6-5-9(13)7-11/h2-4,8,11H,5-7H2,1H3.
What are the key properties of 3-(3-methylsulfonylphenoxy)cyclopentan-1-one?
3-(3-methylsulfonylphenoxy)cyclopentan-1-one has a molecular weight of 254.31 g/mol, XLogP of 1.59, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylsulfonylphenoxy)cyclopentan-1-one is sourced from PubChem (CID 79643685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).