5-[2,2-difluoro-2-(trioxidanylsulfanyl)ethyl]bicyclo[2.2.1]hept-2-ene

C9H12F2O3S — CID 58021687

IUPAC5-[2,2-difluoro-2-(trioxidanylsulfanyl)ethyl]bicyclo[2.2.1]hept-2-ene
SMILESOOOSC(F)(F)CC1CC2C=CC1C2
InChIInChI=1S/C9H12F2O3S/c10-9(11,15-14-13-12)5-8-4-6-1-2-7(8)3-6/h1-2,6-8,12H,3-5H2
InChIKeyUJXSYWHCIOAHQS-UHFFFAOYSA-N
MW238.25 g/mol
LogP3.25
Rot. Bonds5

About 5-[2,2-difluoro-2-(trioxidanylsulfanyl)ethyl]bicyclo[2.2.1]hept-2-ene

5-[2,2-difluoro-2-(trioxidanylsulfanyl)ethyl]bicyclo[2.2.1]hept-2-ene (PubChem CID 58021687) has the molecular formula C9H12F2O3S and a molecular weight of 238.25 g/mol. Its IUPAC name is 5-[2,2-difluoro-2-(trioxidanylsulfanyl)ethyl]bicyclo[2.2.1]hept-2-ene.

Molecular Properties

Compound Name5-[2,2-difluoro-2-(trioxidanylsulfanyl)ethyl]bicyclo[2.2.1]hept-2-ene
PubChem CID58021687
Molecular FormulaC9H12F2O3S
Molecular Weight238.25 g/mol
Exact Mass238.05
IUPAC Name5-[2,2-difluoro-2-(trioxidanylsulfanyl)ethyl]bicyclo[2.2.1]hept-2-ene
SMILESOOOSC(F)(F)CC1CC2C=CC1C2
InChIInChI=1S/C9H12F2O3S/c10-9(11,15-14-13-12)5-8-4-6-1-2-7(8)3-6/h1-2,6-8,12H,3-5H2
InChIKeyUJXSYWHCIOAHQS-UHFFFAOYSA-N
XLogP3.25
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.25
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-[1,1,2,2-Tetrafluoro-2-(trioxidanylsulfanyl)ethyl]bicyclo[2.2.1]hept-2-ene
CID 58021731
3-(2-Bicyclo[2.2.1]hept-5-enyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate
CID 58108181
3-(2-Bicyclo[2.2.1]hept-5-enyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid
CID 58108182
2-Bicyclo[2.2.1]hept-5-enyl(difluoro)methanesulfonate
CID 58108188
2-Bicyclo[2.2.1]hept-5-enyl(difluoro)methanesulfonic acid
CID 58108189
2-(2-Bicyclo[2.2.1]hept-5-enyl)-1,1,1,3,3,3-hexafluoropropane-2-sulfonate
CID 58108194
2-(2-Bicyclo[2.2.1]hept-5-enyl)-1,1,1,3,3,3-hexafluoropropane-2-sulfonic acid
CID 58108195
2-(2-Bicyclo[2.2.1]hept-5-enyl)-1,1,1-trifluoropropane-2-sulfonic acid
CID 58445654
3-(2-Bicyclo[2.2.1]hept-5-enyl)-1,1,1-trifluoro-2-methylpropane-2-sulfonate
CID 58445720
3-(2-Bicyclo[2.2.1]hept-5-enyl)-1,1,1-trifluoro-2-methylpropane-2-sulfonic acid
CID 58445721
2-(2-Bicyclo[2.2.1]hept-5-enyl)-1,1-difluoroethanesulfonic acid
CID 58445747
2-(2-Bicyclo[2.2.1]hept-5-enyl)-1,1,2,2-tetrafluoroethanesulfonic acid
CID 59409320

Frequently Asked Questions

What is the IUPAC name of 5-[2,2-difluoro-2-(trioxidanylsulfanyl)ethyl]bicyclo[2.2.1]hept-2-ene?
The IUPAC name of 5-[2,2-difluoro-2-(trioxidanylsulfanyl)ethyl]bicyclo[2.2.1]hept-2-ene (CID 58021687) is 5-[2,2-difluoro-2-(trioxidanylsulfanyl)ethyl]bicyclo[2.2.1]hept-2-ene.
What is the SMILES notation for 5-[2,2-difluoro-2-(trioxidanylsulfanyl)ethyl]bicyclo[2.2.1]hept-2-ene?
The canonical SMILES for 5-[2,2-difluoro-2-(trioxidanylsulfanyl)ethyl]bicyclo[2.2.1]hept-2-ene is OOOSC(F)(F)CC1CC2C=CC1C2.
What is the InChIKey of 5-[2,2-difluoro-2-(trioxidanylsulfanyl)ethyl]bicyclo[2.2.1]hept-2-ene?
The InChIKey is UJXSYWHCIOAHQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F2O3S/c10-9(11,15-14-13-12)5-8-4-6-1-2-7(8)3-6/h1-2,6-8,12H,3-5H2.
What are the key properties of 5-[2,2-difluoro-2-(trioxidanylsulfanyl)ethyl]bicyclo[2.2.1]hept-2-ene?
5-[2,2-difluoro-2-(trioxidanylsulfanyl)ethyl]bicyclo[2.2.1]hept-2-ene has a molecular weight of 238.25 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2,2-difluoro-2-(trioxidanylsulfanyl)ethyl]bicyclo[2.2.1]hept-2-ene is sourced from PubChem (CID 58021687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).