4-pentylsulfonyl-1-phenylbutan-1-one

C15H22O3S — CID 107764488

IUPAC4-pentylsulfonyl-1-phenylbutan-1-one
SMILESCCCCCS(=O)(=O)CCCC(=O)c1ccccc1
InChIInChI=1S/C15H22O3S/c1-2-3-7-12-19(17,18)13-8-11-15(16)14-9-5-4-6-10-14/h4-6,9-10H,2-3,7-8,11-13H2,1H3
InChIKeyOOSMCEGIBWLTBG-UHFFFAOYSA-N
MW282.40 g/mol
LogP3.25
Rot. Bonds9

About 4-pentylsulfonyl-1-phenylbutan-1-one

4-pentylsulfonyl-1-phenylbutan-1-one (PubChem CID 107764488) has the molecular formula C15H22O3S and a molecular weight of 282.40 g/mol. Its IUPAC name is 4-pentylsulfonyl-1-phenylbutan-1-one.

Molecular Properties

Compound Name4-pentylsulfonyl-1-phenylbutan-1-one
PubChem CID107764488
Molecular FormulaC15H22O3S
Molecular Weight282.40 g/mol
Exact Mass282.13
IUPAC Name4-pentylsulfonyl-1-phenylbutan-1-one
SMILESCCCCCS(=O)(=O)CCCC(=O)c1ccccc1
InChIInChI=1S/C15H22O3S/c1-2-3-7-12-19(17,18)13-8-11-15(16)14-9-5-4-6-10-14/h4-6,9-10H,2-3,7-8,11-13H2,1H3
InChIKeyOOSMCEGIBWLTBG-UHFFFAOYSA-N
XLogP3.25
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.40
LogP ≤ 53.25
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

4-ethylsulfonyl-1-phenylbutan-1-one
CID 61057259
1-phenylheptadecan-1-one
CID 577626
ethane;1-phenylpentan-1-one
CID 143728184
1-phenyl-4-propan-2-ylsulfonylbutan-1-one
CID 64635424
1-phenylnonane-1,4-dione
CID 570990
1-phenylbutan-1-one
CID 10315
methane;phenacyl hexadecane-1-sulfonate
CID 22152071
methane;phenacyl tetradecane-1-sulfonate
CID 22152074
1-phenylbutan-1-one;hydrobromide
CID 139638507
1-(4-tetradecanoylphenyl)tetradecan-1-one
CID 59518381
1,15-diphenylpentadecane-1,15-dione
CID 159981687
2-phenylacetamide;1-phenylhexan-1-one
CID 174766102

Frequently Asked Questions

What is the IUPAC name of 4-pentylsulfonyl-1-phenylbutan-1-one?
The IUPAC name of 4-pentylsulfonyl-1-phenylbutan-1-one (CID 107764488) is 4-pentylsulfonyl-1-phenylbutan-1-one.
What is the SMILES notation for 4-pentylsulfonyl-1-phenylbutan-1-one?
The canonical SMILES for 4-pentylsulfonyl-1-phenylbutan-1-one is CCCCCS(=O)(=O)CCCC(=O)c1ccccc1.
What is the InChIKey of 4-pentylsulfonyl-1-phenylbutan-1-one?
The InChIKey is OOSMCEGIBWLTBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O3S/c1-2-3-7-12-19(17,18)13-8-11-15(16)14-9-5-4-6-10-14/h4-6,9-10H,2-3,7-8,11-13H2,1H3.
What are the key properties of 4-pentylsulfonyl-1-phenylbutan-1-one?
4-pentylsulfonyl-1-phenylbutan-1-one has a molecular weight of 282.40 g/mol, XLogP of 3.25, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pentylsulfonyl-1-phenylbutan-1-one is sourced from PubChem (CID 107764488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).