5-(1,1,1,3,3,3-hexafluoro-2-methylsulfonylpropan-2-yl)bicyclo[2.2.1]hept-2-ene

C11H12F6O2S — CID 154534439

IUPAC5-(1,1,1,3,3,3-hexafluoro-2-methylsulfonylpropan-2-yl)bicyclo[2.2.1]hept-2-ene
SMILESCS(=O)(=O)C(C1CC2C=CC1C2)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H12F6O2S/c1-20(18,19)9(10(12,13)14,11(15,16)17)8-5-6-2-3-7(8)4-6/h2-3,6-8H,4-5H2,1H3
InChIKeyXILWMPRJBTVXKC-UHFFFAOYSA-N
MW322.27 g/mol
LogP3.11
Rot. Bonds2

About 5-(1,1,1,3,3,3-hexafluoro-2-methylsulfonylpropan-2-yl)bicyclo[2.2.1]hept-2-ene

5-(1,1,1,3,3,3-hexafluoro-2-methylsulfonylpropan-2-yl)bicyclo[2.2.1]hept-2-ene (PubChem CID 154534439) has the molecular formula C11H12F6O2S and a molecular weight of 322.27 g/mol. Its IUPAC name is 5-(1,1,1,3,3,3-hexafluoro-2-methylsulfonylpropan-2-yl)bicyclo[2.2.1]hept-2-ene.

Molecular Properties

Compound Name5-(1,1,1,3,3,3-hexafluoro-2-methylsulfonylpropan-2-yl)bicyclo[2.2.1]hept-2-ene
PubChem CID154534439
Molecular FormulaC11H12F6O2S
Molecular Weight322.27 g/mol
Exact Mass322.05
IUPAC Name5-(1,1,1,3,3,3-hexafluoro-2-methylsulfonylpropan-2-yl)bicyclo[2.2.1]hept-2-ene
SMILESCS(=O)(=O)C(C1CC2C=CC1C2)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H12F6O2S/c1-20(18,19)9(10(12,13)14,11(15,16)17)8-5-6-2-3-7(8)4-6/h2-3,6-8H,4-5H2,1H3
InChIKeyXILWMPRJBTVXKC-UHFFFAOYSA-N
XLogP3.11
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.27
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(1,1,1,3,3,3-hexafluoro-2-methylsulfonylpropan-2-yl)bicyclo[2.2.1]hept-2-ene?
The IUPAC name of 5-(1,1,1,3,3,3-hexafluoro-2-methylsulfonylpropan-2-yl)bicyclo[2.2.1]hept-2-ene (CID 154534439) is 5-(1,1,1,3,3,3-hexafluoro-2-methylsulfonylpropan-2-yl)bicyclo[2.2.1]hept-2-ene.
What is the SMILES notation for 5-(1,1,1,3,3,3-hexafluoro-2-methylsulfonylpropan-2-yl)bicyclo[2.2.1]hept-2-ene?
The canonical SMILES for 5-(1,1,1,3,3,3-hexafluoro-2-methylsulfonylpropan-2-yl)bicyclo[2.2.1]hept-2-ene is CS(=O)(=O)C(C1CC2C=CC1C2)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 5-(1,1,1,3,3,3-hexafluoro-2-methylsulfonylpropan-2-yl)bicyclo[2.2.1]hept-2-ene?
The InChIKey is XILWMPRJBTVXKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F6O2S/c1-20(18,19)9(10(12,13)14,11(15,16)17)8-5-6-2-3-7(8)4-6/h2-3,6-8H,4-5H2,1H3.
What are the key properties of 5-(1,1,1,3,3,3-hexafluoro-2-methylsulfonylpropan-2-yl)bicyclo[2.2.1]hept-2-ene?
5-(1,1,1,3,3,3-hexafluoro-2-methylsulfonylpropan-2-yl)bicyclo[2.2.1]hept-2-ene has a molecular weight of 322.27 g/mol, XLogP of 3.11, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,1,1,3,3,3-hexafluoro-2-methylsulfonylpropan-2-yl)bicyclo[2.2.1]hept-2-ene is sourced from PubChem (CID 154534439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).