5,6-bis(methylsulfonylmethyl)bicyclo[2.2.2]oct-2-ene

C12H20O4S2 — CID 54344047

IUPAC5,6-bis(methylsulfonylmethyl)bicyclo[2.2.2]oct-2-ene
SMILESCS(=O)(=O)CC1C2C=CC(CC2)C1CS(C)(=O)=O
InChIInChI=1S/C12H20O4S2/c1-17(13,14)7-11-9-3-5-10(6-4-9)12(11)8-18(2,15)16/h3,5,9-12H,4,6-8H2,1-2H3
InChIKeyUBAGOSUYNSJAGL-UHFFFAOYSA-N
MW292.42 g/mol
LogP0.90
Rot. Bonds4

About 5,6-bis(methylsulfonylmethyl)bicyclo[2.2.2]oct-2-ene

5,6-bis(methylsulfonylmethyl)bicyclo[2.2.2]oct-2-ene (PubChem CID 54344047) has the molecular formula C12H20O4S2 and a molecular weight of 292.42 g/mol. Its IUPAC name is 5,6-bis(methylsulfonylmethyl)bicyclo[2.2.2]oct-2-ene.

Molecular Properties

Compound Name5,6-bis(methylsulfonylmethyl)bicyclo[2.2.2]oct-2-ene
PubChem CID54344047
Molecular FormulaC12H20O4S2
Molecular Weight292.42 g/mol
Exact Mass292.08
IUPAC Name5,6-bis(methylsulfonylmethyl)bicyclo[2.2.2]oct-2-ene
SMILESCS(=O)(=O)CC1C2C=CC(CC2)C1CS(C)(=O)=O
InChIInChI=1S/C12H20O4S2/c1-17(13,14)7-11-9-3-5-10(6-4-9)12(11)8-18(2,15)16/h3,5,9-12H,4,6-8H2,1-2H3
InChIKeyUBAGOSUYNSJAGL-UHFFFAOYSA-N
XLogP0.90
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4,7-Ethanobenzo(b)thiophene, 2,3,3a,4,7,7a-hexahydro-1,1-dioxide
CID 145260
3lambda6,9lambda6-Dithiatetracyclo[5.5.2.02,6.08,12]tetradeca-4,10,13-triene 3,3,9,9-tetraoxide
CID 134976032
5-Methylsulfonylbicyclo[3.3.1]non-2-ene
CID 68205674
7-Methyl-1,4,4a,5,6,7,8,8a-octahydronaphthalene-1,3-disulfonic acid
CID 89636862
(1S,2R,6S,7R)-4lambda6-thiatricyclo[5.2.2.02,6]undec-8-ene 4,4-dioxide
CID 10262143
6-[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]-3,6-dihydro-2H-thiopyran 1,1-dioxide
CID 10354981
(1S,2S,6S,7R)-2,4-bis(methylsulfonyl)-3lambda6-thiatricyclo[5.2.2.02,6]undeca-4,8-diene 3,3-dioxide
CID 11573904
(1S,2R,6R,7R)-6-butylsulfonyl-3lambda6-thiatricyclo[5.2.2.02,6]undec-8-ene 3,3-dioxide
CID 13225298
(1S,2S,4R)-4-methyl-1-propan-2-yl-2-[(E,3R)-3-prop-2-enylsulfonylhex-1-enyl]cyclohexane
CID 15984704
(1S,2S,4R)-4-methyl-1-propan-2-yl-2-[(E,3S)-3-prop-2-enylsulfonylhex-1-enyl]cyclohexane
CID 135756365
{Bicyclo[2.2.2]oct-5-en-2-yl}methanesulfonyl chloride
CID 165896954

Frequently Asked Questions

What is the IUPAC name of 5,6-bis(methylsulfonylmethyl)bicyclo[2.2.2]oct-2-ene?
The IUPAC name of 5,6-bis(methylsulfonylmethyl)bicyclo[2.2.2]oct-2-ene (CID 54344047) is 5,6-bis(methylsulfonylmethyl)bicyclo[2.2.2]oct-2-ene.
What is the SMILES notation for 5,6-bis(methylsulfonylmethyl)bicyclo[2.2.2]oct-2-ene?
The canonical SMILES for 5,6-bis(methylsulfonylmethyl)bicyclo[2.2.2]oct-2-ene is CS(=O)(=O)CC1C2C=CC(CC2)C1CS(C)(=O)=O.
What is the InChIKey of 5,6-bis(methylsulfonylmethyl)bicyclo[2.2.2]oct-2-ene?
The InChIKey is UBAGOSUYNSJAGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O4S2/c1-17(13,14)7-11-9-3-5-10(6-4-9)12(11)8-18(2,15)16/h3,5,9-12H,4,6-8H2,1-2H3.
What are the key properties of 5,6-bis(methylsulfonylmethyl)bicyclo[2.2.2]oct-2-ene?
5,6-bis(methylsulfonylmethyl)bicyclo[2.2.2]oct-2-ene has a molecular weight of 292.42 g/mol, XLogP of 0.90, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-bis(methylsulfonylmethyl)bicyclo[2.2.2]oct-2-ene is sourced from PubChem (CID 54344047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).