5-(benzenesulfonyl)-1,3-dimethylbicyclo[2.2.2]octan-2-one

C16H20O3S — CID 86052396

IUPAC5-(benzenesulfonyl)-1,3-dimethylbicyclo[2.2.2]octan-2-one
SMILESCC1C(=O)C2(C)CCC1C(S(=O)(=O)c1ccccc1)C2
InChIInChI=1S/C16H20O3S/c1-11-13-8-9-16(2,15(11)17)10-14(13)20(18,19)12-6-4-3-5-7-12/h3-7,11,13-14H,8-10H2,1-2H3
InChIKeyXJBPNTXJVDYEII-UHFFFAOYSA-N
MW292.40 g/mol
LogP2.85
Rot. Bonds2

About 5-(benzenesulfonyl)-1,3-dimethylbicyclo[2.2.2]octan-2-one

5-(benzenesulfonyl)-1,3-dimethylbicyclo[2.2.2]octan-2-one (PubChem CID 86052396) has the molecular formula C16H20O3S and a molecular weight of 292.40 g/mol. Its IUPAC name is 5-(benzenesulfonyl)-1,3-dimethylbicyclo[2.2.2]octan-2-one.

Molecular Properties

Compound Name5-(benzenesulfonyl)-1,3-dimethylbicyclo[2.2.2]octan-2-one
PubChem CID86052396
Molecular FormulaC16H20O3S
Molecular Weight292.40 g/mol
Exact Mass292.11
IUPAC Name5-(benzenesulfonyl)-1,3-dimethylbicyclo[2.2.2]octan-2-one
SMILESCC1C(=O)C2(C)CCC1C(S(=O)(=O)c1ccccc1)C2
InChIInChI=1S/C16H20O3S/c1-11-13-8-9-16(2,15(11)17)10-14(13)20(18,19)12-6-4-3-5-7-12/h3-7,11,13-14H,8-10H2,1-2H3
InChIKeyXJBPNTXJVDYEII-UHFFFAOYSA-N
XLogP2.85
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.40
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

cis-(2R,3R)-2-(benzenesulfonyl)-2-benzyl-3-(2-oxopropyl)cyclohexan-1-one
CID 25163012
Sulfonium, triphenyl-, 7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-methanesulfonate (1:1)
CID 21930749
1,1-Diphenyl-3-(phenylsulfonyl)propan-2-one
CID 44437611
5-Phenyl-2-[(phenylsulfonyl)methyl]-1,3-cyclohexanedione
CID 2768905
cis-(2R,3R)-2-(benzenesulfonyl)-2-methyl-3-(2-oxopropyl)cyclohexan-1-one
CID 25163011
1,5-Bis(benzenesulfonyl)-1,5-bis(p-tolyl)pentan-3-one
CID 71569884
4-(t-Butyl)-2-phenylthiocyclohexanone
CID 13202672
3-(Benzenesulfonylmethyl)-8,8-dimethyl-2-(phenylsulfanylmethyl)spiro[4.5]decane-6,10-dione
CID 390162
4,6,6-trimethyl-4-[(E)-4-phenylsulfanylbut-1-enyl]norpinan-2-one
CID 5469503
(3R,4aS,8aS)-4a-methyl-3-phenylsulfanyl-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one
CID 134905809
2-(Benzenesulfonyl)-4-methylcyclohexan-1-one
CID 134994916
2-(Benzenesulfonyl)-1-cyclohexylethanone
CID 13979946

Frequently Asked Questions

What is the IUPAC name of 5-(benzenesulfonyl)-1,3-dimethylbicyclo[2.2.2]octan-2-one?
The IUPAC name of 5-(benzenesulfonyl)-1,3-dimethylbicyclo[2.2.2]octan-2-one (CID 86052396) is 5-(benzenesulfonyl)-1,3-dimethylbicyclo[2.2.2]octan-2-one.
What is the SMILES notation for 5-(benzenesulfonyl)-1,3-dimethylbicyclo[2.2.2]octan-2-one?
The canonical SMILES for 5-(benzenesulfonyl)-1,3-dimethylbicyclo[2.2.2]octan-2-one is CC1C(=O)C2(C)CCC1C(S(=O)(=O)c1ccccc1)C2.
What is the InChIKey of 5-(benzenesulfonyl)-1,3-dimethylbicyclo[2.2.2]octan-2-one?
The InChIKey is XJBPNTXJVDYEII-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O3S/c1-11-13-8-9-16(2,15(11)17)10-14(13)20(18,19)12-6-4-3-5-7-12/h3-7,11,13-14H,8-10H2,1-2H3.
What are the key properties of 5-(benzenesulfonyl)-1,3-dimethylbicyclo[2.2.2]octan-2-one?
5-(benzenesulfonyl)-1,3-dimethylbicyclo[2.2.2]octan-2-one has a molecular weight of 292.40 g/mol, XLogP of 2.85, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzenesulfonyl)-1,3-dimethylbicyclo[2.2.2]octan-2-one is sourced from PubChem (CID 86052396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).