1-(4-methylphenyl)-2-pentylsulfonylethanone

C14H20O3S — CID 107764438

IUPAC1-(4-methylphenyl)-2-pentylsulfonylethanone
SMILESCCCCCS(=O)(=O)CC(=O)c1ccc(C)cc1
InChIInChI=1S/C14H20O3S/c1-3-4-5-10-18(16,17)11-14(15)13-8-6-12(2)7-9-13/h6-9H,3-5,10-11H2,1-2H3
InChIKeyNWLMNWVDKSJBIL-UHFFFAOYSA-N
MW268.38 g/mol
LogP2.78
Rot. Bonds7

About 1-(4-methylphenyl)-2-pentylsulfonylethanone

1-(4-methylphenyl)-2-pentylsulfonylethanone (PubChem CID 107764438) has the molecular formula C14H20O3S and a molecular weight of 268.38 g/mol. Its IUPAC name is 1-(4-methylphenyl)-2-pentylsulfonylethanone.

Molecular Properties

Compound Name1-(4-methylphenyl)-2-pentylsulfonylethanone
PubChem CID107764438
Molecular FormulaC14H20O3S
Molecular Weight268.38 g/mol
Exact Mass268.11
IUPAC Name1-(4-methylphenyl)-2-pentylsulfonylethanone
SMILESCCCCCS(=O)(=O)CC(=O)c1ccc(C)cc1
InChIInChI=1S/C14H20O3S/c1-3-4-5-10-18(16,17)11-14(15)13-8-6-12(2)7-9-13/h6-9H,3-5,10-11H2,1-2H3
InChIKeyNWLMNWVDKSJBIL-UHFFFAOYSA-N
XLogP2.78
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(4-bromophenyl)-2-butylsulfonylethanone
CID 64636338
4-[2-(4-methylphenyl)-2-oxoethyl]sulfonylbutan-2-one
CID 83970901
2-butylsulfonyl-1-(2,4-dimethylphenyl)ethanone
CID 64638048
N-ethyl-2-[2-(4-methylphenyl)-2-oxoethyl]sulfonylacetamide
CID 114232957
2-butylsulfonyl-1-(3,4-dichlorophenyl)ethanone
CID 64637858
1-(4-ethylphenyl)-2-propylsulfonylethanone
CID 64641647
2-[2-(4-methylphenyl)-2-oxoethyl]sulfonylethanethioamide
CID 82182418
4-pentylsulfonyl-1-phenylbutan-1-one
CID 107764488
2-butylsulfonyl-1-(3-chlorophenyl)ethanone
CID 64635960
2-(3-aminopropylsulfonyl)-1-(4-chlorophenyl)ethanone
CID 82180151
6-(4-methylphenyl)-6-oxohexane-1-sulfonic acid
CID 58052682
2-(hexylamino)-1-(4-methylphenyl)ethanone
CID 82101213

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-2-pentylsulfonylethanone?
The IUPAC name of 1-(4-methylphenyl)-2-pentylsulfonylethanone (CID 107764438) is 1-(4-methylphenyl)-2-pentylsulfonylethanone.
What is the SMILES notation for 1-(4-methylphenyl)-2-pentylsulfonylethanone?
The canonical SMILES for 1-(4-methylphenyl)-2-pentylsulfonylethanone is CCCCCS(=O)(=O)CC(=O)c1ccc(C)cc1.
What is the InChIKey of 1-(4-methylphenyl)-2-pentylsulfonylethanone?
The InChIKey is NWLMNWVDKSJBIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3S/c1-3-4-5-10-18(16,17)11-14(15)13-8-6-12(2)7-9-13/h6-9H,3-5,10-11H2,1-2H3.
What are the key properties of 1-(4-methylphenyl)-2-pentylsulfonylethanone?
1-(4-methylphenyl)-2-pentylsulfonylethanone has a molecular weight of 268.38 g/mol, XLogP of 2.78, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-2-pentylsulfonylethanone is sourced from PubChem (CID 107764438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).