5-(4-methylphenyl)sulfonylpentan-2-one

C12H16O3S — CID 12928097

IUPAC5-(4-methylphenyl)sulfonylpentan-2-one
SMILESCC(=O)CCCS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C12H16O3S/c1-10-5-7-12(8-6-10)16(14,15)9-3-4-11(2)13/h5-8H,3-4,9H2,1-2H3
InChIKeyHKAFAEPUCTWZID-UHFFFAOYSA-N
MW240.32 g/mol
LogP2.14
Rot. Bonds5

About 5-(4-methylphenyl)sulfonylpentan-2-one

5-(4-methylphenyl)sulfonylpentan-2-one (PubChem CID 12928097) has the molecular formula C12H16O3S and a molecular weight of 240.32 g/mol. Its IUPAC name is 5-(4-methylphenyl)sulfonylpentan-2-one.

Molecular Properties

Compound Name5-(4-methylphenyl)sulfonylpentan-2-one
PubChem CID12928097
Molecular FormulaC12H16O3S
Molecular Weight240.32 g/mol
Exact Mass240.08
IUPAC Name5-(4-methylphenyl)sulfonylpentan-2-one
SMILESCC(=O)CCCS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C12H16O3S/c1-10-5-7-12(8-6-10)16(14,15)9-3-4-11(2)13/h5-8H,3-4,9H2,1-2H3
InChIKeyHKAFAEPUCTWZID-UHFFFAOYSA-N
XLogP2.14
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.32
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(4-methylphenyl)sulfonylpentan-2-one?
The IUPAC name of 5-(4-methylphenyl)sulfonylpentan-2-one (CID 12928097) is 5-(4-methylphenyl)sulfonylpentan-2-one.
What is the SMILES notation for 5-(4-methylphenyl)sulfonylpentan-2-one?
The canonical SMILES for 5-(4-methylphenyl)sulfonylpentan-2-one is CC(=O)CCCS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 5-(4-methylphenyl)sulfonylpentan-2-one?
The InChIKey is HKAFAEPUCTWZID-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3S/c1-10-5-7-12(8-6-10)16(14,15)9-3-4-11(2)13/h5-8H,3-4,9H2,1-2H3.
What are the key properties of 5-(4-methylphenyl)sulfonylpentan-2-one?
5-(4-methylphenyl)sulfonylpentan-2-one has a molecular weight of 240.32 g/mol, XLogP of 2.14, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylphenyl)sulfonylpentan-2-one is sourced from PubChem (CID 12928097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).