7,7-dimethyl-1-(methylsulfonylmethylsulfonylmethyl)bicyclo[2.2.1]heptan-2-one

C12H20O5S2 — CID 158455361

IUPAC7,7-dimethyl-1-(methylsulfonylmethylsulfonylmethyl)bicyclo[2.2.1]heptan-2-one
SMILESCC1(C)C2CCC1(CS(=O)(=O)CS(C)(=O)=O)C(=O)C2
InChIInChI=1S/C12H20O5S2/c1-11(2)9-4-5-12(11,10(13)6-9)7-19(16,17)8-18(3,14)15/h9H,4-8H2,1-3H3
InChIKeyPUHNUDMHZCRBQU-UHFFFAOYSA-N
MW308.42 g/mol
LogP0.80
Rot. Bonds4

About 7,7-dimethyl-1-(methylsulfonylmethylsulfonylmethyl)bicyclo[2.2.1]heptan-2-one

7,7-dimethyl-1-(methylsulfonylmethylsulfonylmethyl)bicyclo[2.2.1]heptan-2-one (PubChem CID 158455361) has the molecular formula C12H20O5S2 and a molecular weight of 308.42 g/mol. Its IUPAC name is 7,7-dimethyl-1-(methylsulfonylmethylsulfonylmethyl)bicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name7,7-dimethyl-1-(methylsulfonylmethylsulfonylmethyl)bicyclo[2.2.1]heptan-2-one
PubChem CID158455361
Molecular FormulaC12H20O5S2
Molecular Weight308.42 g/mol
Exact Mass308.08
IUPAC Name7,7-dimethyl-1-(methylsulfonylmethylsulfonylmethyl)bicyclo[2.2.1]heptan-2-one
SMILESCC1(C)C2CCC1(CS(=O)(=O)CS(C)(=O)=O)C(=O)C2
InChIInChI=1S/C12H20O5S2/c1-11(2)9-4-5-12(11,10(13)6-9)7-19(16,17)8-18(3,14)15/h9H,4-8H2,1-3H3
InChIKeyPUHNUDMHZCRBQU-UHFFFAOYSA-N
XLogP0.80
TPSA85.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(Z)-[(3E)-3-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyloxyimino]butan-2-ylidene]amino] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
CID 20811032
(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;tetramethylazanium
CID 87130560
CID 53427530
CID 53427530
(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid;oxalic acid
CID 87418219
(1S,4R)-1-[[(E)-3-hydroxyprop-1-enyl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
CID 102524535
[methoxy(dimethyl)-λ4-sulfanyl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
CID 139975023
(1S,4S)-7,7-dimethyl-1-(pyrrolidin-1-ylsulfonylmethyl)bicyclo[2.2.1]heptan-2-one
CID 23375570
bis([(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid);piperazine
CID 12744169
[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid;piperazine
CID 12740712
(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;piperazine
CID 25085712
2-[[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]acetic acid
CID 98219170
1-[[2,2-difluoro-2-(trioxidanylsulfanyl)ethyl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
CID 58436039

Frequently Asked Questions

What is the IUPAC name of 7,7-dimethyl-1-(methylsulfonylmethylsulfonylmethyl)bicyclo[2.2.1]heptan-2-one?
The IUPAC name of 7,7-dimethyl-1-(methylsulfonylmethylsulfonylmethyl)bicyclo[2.2.1]heptan-2-one (CID 158455361) is 7,7-dimethyl-1-(methylsulfonylmethylsulfonylmethyl)bicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for 7,7-dimethyl-1-(methylsulfonylmethylsulfonylmethyl)bicyclo[2.2.1]heptan-2-one?
The canonical SMILES for 7,7-dimethyl-1-(methylsulfonylmethylsulfonylmethyl)bicyclo[2.2.1]heptan-2-one is CC1(C)C2CCC1(CS(=O)(=O)CS(C)(=O)=O)C(=O)C2.
What is the InChIKey of 7,7-dimethyl-1-(methylsulfonylmethylsulfonylmethyl)bicyclo[2.2.1]heptan-2-one?
The InChIKey is PUHNUDMHZCRBQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O5S2/c1-11(2)9-4-5-12(11,10(13)6-9)7-19(16,17)8-18(3,14)15/h9H,4-8H2,1-3H3.
What are the key properties of 7,7-dimethyl-1-(methylsulfonylmethylsulfonylmethyl)bicyclo[2.2.1]heptan-2-one?
7,7-dimethyl-1-(methylsulfonylmethylsulfonylmethyl)bicyclo[2.2.1]heptan-2-one has a molecular weight of 308.42 g/mol, XLogP of 0.80, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dimethyl-1-(methylsulfonylmethylsulfonylmethyl)bicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 158455361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).