5-(1,1,2,2-tetrafluoro-2-methylsulfonylethyl)bicyclo[2.2.1]hept-2-ene

C10H12F4O2S — CID 89134607

IUPAC5-(1,1,2,2-tetrafluoro-2-methylsulfonylethyl)bicyclo[2.2.1]hept-2-ene
SMILESCS(=O)(=O)C(F)(F)C(F)(F)C1CC2C=CC1C2
InChIInChI=1S/C10H12F4O2S/c1-17(15,16)10(13,14)9(11,12)8-5-6-2-3-7(8)4-6/h2-3,6-8H,4-5H2,1H3
InChIKeyIBENWGYWOWNGDB-UHFFFAOYSA-N
MW272.26 g/mol
LogP2.47
Rot. Bonds3

About 5-(1,1,2,2-tetrafluoro-2-methylsulfonylethyl)bicyclo[2.2.1]hept-2-ene

5-(1,1,2,2-tetrafluoro-2-methylsulfonylethyl)bicyclo[2.2.1]hept-2-ene (PubChem CID 89134607) has the molecular formula C10H12F4O2S and a molecular weight of 272.26 g/mol. Its IUPAC name is 5-(1,1,2,2-tetrafluoro-2-methylsulfonylethyl)bicyclo[2.2.1]hept-2-ene.

Molecular Properties

Compound Name5-(1,1,2,2-tetrafluoro-2-methylsulfonylethyl)bicyclo[2.2.1]hept-2-ene
PubChem CID89134607
Molecular FormulaC10H12F4O2S
Molecular Weight272.26 g/mol
Exact Mass272.05
IUPAC Name5-(1,1,2,2-tetrafluoro-2-methylsulfonylethyl)bicyclo[2.2.1]hept-2-ene
SMILESCS(=O)(=O)C(F)(F)C(F)(F)C1CC2C=CC1C2
InChIInChI=1S/C10H12F4O2S/c1-17(15,16)10(13,14)9(11,12)8-5-6-2-3-7(8)4-6/h2-3,6-8H,4-5H2,1H3
InChIKeyIBENWGYWOWNGDB-UHFFFAOYSA-N
XLogP2.47
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.26
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(1,1,2,2-tetrafluoro-2-methylsulfonylethyl)bicyclo[2.2.1]hept-2-ene?
The IUPAC name of 5-(1,1,2,2-tetrafluoro-2-methylsulfonylethyl)bicyclo[2.2.1]hept-2-ene (CID 89134607) is 5-(1,1,2,2-tetrafluoro-2-methylsulfonylethyl)bicyclo[2.2.1]hept-2-ene.
What is the SMILES notation for 5-(1,1,2,2-tetrafluoro-2-methylsulfonylethyl)bicyclo[2.2.1]hept-2-ene?
The canonical SMILES for 5-(1,1,2,2-tetrafluoro-2-methylsulfonylethyl)bicyclo[2.2.1]hept-2-ene is CS(=O)(=O)C(F)(F)C(F)(F)C1CC2C=CC1C2.
What is the InChIKey of 5-(1,1,2,2-tetrafluoro-2-methylsulfonylethyl)bicyclo[2.2.1]hept-2-ene?
The InChIKey is IBENWGYWOWNGDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F4O2S/c1-17(15,16)10(13,14)9(11,12)8-5-6-2-3-7(8)4-6/h2-3,6-8H,4-5H2,1H3.
What are the key properties of 5-(1,1,2,2-tetrafluoro-2-methylsulfonylethyl)bicyclo[2.2.1]hept-2-ene?
5-(1,1,2,2-tetrafluoro-2-methylsulfonylethyl)bicyclo[2.2.1]hept-2-ene has a molecular weight of 272.26 g/mol, XLogP of 2.47, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,1,2,2-tetrafluoro-2-methylsulfonylethyl)bicyclo[2.2.1]hept-2-ene is sourced from PubChem (CID 89134607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).