1-(4-methylsulfonylphenyl)octan-1-one

C15H22O3S — CID 86016646

IUPAC1-(4-methylsulfonylphenyl)octan-1-one
SMILESCCCCCCCC(=O)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C15H22O3S/c1-3-4-5-6-7-8-15(16)13-9-11-14(12-10-13)19(2,17)18/h9-12H,3-8H2,1-2H3
InChIKeyLPAMMDRUYKLYBG-UHFFFAOYSA-N
MW282.40 g/mol
LogP3.63
Rot. Bonds8

About 1-(4-methylsulfonylphenyl)octan-1-one

1-(4-methylsulfonylphenyl)octan-1-one (PubChem CID 86016646) has the molecular formula C15H22O3S and a molecular weight of 282.40 g/mol. Its IUPAC name is 1-(4-methylsulfonylphenyl)octan-1-one.

Molecular Properties

Compound Name1-(4-methylsulfonylphenyl)octan-1-one
PubChem CID86016646
Molecular FormulaC15H22O3S
Molecular Weight282.40 g/mol
Exact Mass282.13
IUPAC Name1-(4-methylsulfonylphenyl)octan-1-one
SMILESCCCCCCCC(=O)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C15H22O3S/c1-3-4-5-6-7-8-15(16)13-9-11-14(12-10-13)19(2,17)18/h9-12H,3-8H2,1-2H3
InChIKeyLPAMMDRUYKLYBG-UHFFFAOYSA-N
XLogP3.63
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.40
LogP ≤ 53.63
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-tetradecanoylphenyl)tetradecan-1-one
CID 59518381
N-(4-heptanoylphenyl)methanesulfonamide
CID 114752118
1-(4-hydroxyphenyl)nonan-1-one
CID 170171737
1-[4-[2,3,4,5,6-pentakis(4-dodecanoylphenyl)phenyl]phenyl]dodecan-1-one
CID 101036132
1-[4-[4-(4-hexanoylphenyl)phenyl]phenyl]hexan-1-one
CID 4202714
1-(4-chlorophenyl)octadecan-1-one
CID 3660100
1-[4-[(4-octanoylphenyl)methyl]phenyl]octan-1-one
CID 139210791
1-(4-chlorophenyl)heptan-1-one
CID 12510889
1-phenylheptadecan-1-one
CID 577626
4-heptanoyl-N-(4-hydroxyphenyl)benzenesulfonamide
CID 19594335
1-[4-(4-octadecanoylphenoxy)phenyl]octadecan-1-one
CID 71345622
1-(4-propylphenyl)decan-1-one
CID 65449493

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylsulfonylphenyl)octan-1-one?
The IUPAC name of 1-(4-methylsulfonylphenyl)octan-1-one (CID 86016646) is 1-(4-methylsulfonylphenyl)octan-1-one.
What is the SMILES notation for 1-(4-methylsulfonylphenyl)octan-1-one?
The canonical SMILES for 1-(4-methylsulfonylphenyl)octan-1-one is CCCCCCCC(=O)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 1-(4-methylsulfonylphenyl)octan-1-one?
The InChIKey is LPAMMDRUYKLYBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O3S/c1-3-4-5-6-7-8-15(16)13-9-11-14(12-10-13)19(2,17)18/h9-12H,3-8H2,1-2H3.
What are the key properties of 1-(4-methylsulfonylphenyl)octan-1-one?
1-(4-methylsulfonylphenyl)octan-1-one has a molecular weight of 282.40 g/mol, XLogP of 3.63, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylsulfonylphenyl)octan-1-one is sourced from PubChem (CID 86016646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).