2-[2-(4-propan-2-ylphenyl)sulfonylethyl]cyclopentan-1-one

C16H22O3S — CID 79576414

IUPAC2-[2-(4-propan-2-ylphenyl)sulfonylethyl]cyclopentan-1-one
SMILESCC(C)c1ccc(S(=O)(=O)CCC2CCCC2=O)cc1
InChIInChI=1S/C16H22O3S/c1-12(2)13-6-8-15(9-7-13)20(18,19)11-10-14-4-3-5-16(14)17/h6-9,12,14H,3-5,10-11H2,1-2H3
InChIKeyAAIVYXBJLUTRDK-UHFFFAOYSA-N
MW294.42 g/mol
LogP3.34
Rot. Bonds5

About 2-[2-(4-propan-2-ylphenyl)sulfonylethyl]cyclopentan-1-one

2-[2-(4-propan-2-ylphenyl)sulfonylethyl]cyclopentan-1-one (PubChem CID 79576414) has the molecular formula C16H22O3S and a molecular weight of 294.42 g/mol. Its IUPAC name is 2-[2-(4-propan-2-ylphenyl)sulfonylethyl]cyclopentan-1-one.

Molecular Properties

Compound Name2-[2-(4-propan-2-ylphenyl)sulfonylethyl]cyclopentan-1-one
PubChem CID79576414
Molecular FormulaC16H22O3S
Molecular Weight294.42 g/mol
Exact Mass294.13
IUPAC Name2-[2-(4-propan-2-ylphenyl)sulfonylethyl]cyclopentan-1-one
SMILESCC(C)c1ccc(S(=O)(=O)CCC2CCCC2=O)cc1
InChIInChI=1S/C16H22O3S/c1-12(2)13-6-8-15(9-7-13)20(18,19)11-10-14-4-3-5-16(14)17/h6-9,12,14H,3-5,10-11H2,1-2H3
InChIKeyAAIVYXBJLUTRDK-UHFFFAOYSA-N
XLogP3.34
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-propan-2-ylphenyl)sulfonylethyl]cyclopentan-1-one?
The IUPAC name of 2-[2-(4-propan-2-ylphenyl)sulfonylethyl]cyclopentan-1-one (CID 79576414) is 2-[2-(4-propan-2-ylphenyl)sulfonylethyl]cyclopentan-1-one.
What is the SMILES notation for 2-[2-(4-propan-2-ylphenyl)sulfonylethyl]cyclopentan-1-one?
The canonical SMILES for 2-[2-(4-propan-2-ylphenyl)sulfonylethyl]cyclopentan-1-one is CC(C)c1ccc(S(=O)(=O)CCC2CCCC2=O)cc1.
What is the InChIKey of 2-[2-(4-propan-2-ylphenyl)sulfonylethyl]cyclopentan-1-one?
The InChIKey is AAIVYXBJLUTRDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O3S/c1-12(2)13-6-8-15(9-7-13)20(18,19)11-10-14-4-3-5-16(14)17/h6-9,12,14H,3-5,10-11H2,1-2H3.
What are the key properties of 2-[2-(4-propan-2-ylphenyl)sulfonylethyl]cyclopentan-1-one?
2-[2-(4-propan-2-ylphenyl)sulfonylethyl]cyclopentan-1-one has a molecular weight of 294.42 g/mol, XLogP of 3.34, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-propan-2-ylphenyl)sulfonylethyl]cyclopentan-1-one is sourced from PubChem (CID 79576414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).