2-(2-bicyclo[2.2.1]hept-5-enyl)-1,1-difluoroethanesulfonate

C9H11F2O3S- — CID 59409326

IUPAC2-(2-bicyclo[2.2.1]hept-5-enyl)-1,1-difluoroethanesulfonate
SMILESO=S(=O)([O-])C(F)(F)CC1CC2C=CC1C2
InChIInChI=1S/C9H12F2O3S/c10-9(11,15(12,13)14)5-8-4-6-1-2-7(8)3-6/h1-2,6-8H,3-5H2,(H,12,13,14)/p-1
InChIKeyHPPTXRKEBRSGGO-UHFFFAOYSA-M
MW237.25 g/mol
LogP1.73
Rot. Bonds3

About 2-(2-bicyclo[2.2.1]hept-5-enyl)-1,1-difluoroethanesulfonate

2-(2-bicyclo[2.2.1]hept-5-enyl)-1,1-difluoroethanesulfonate (PubChem CID 59409326) has the molecular formula C9H11F2O3S- and a molecular weight of 237.25 g/mol. Its IUPAC name is 2-(2-bicyclo[2.2.1]hept-5-enyl)-1,1-difluoroethanesulfonate.

Molecular Properties

Compound Name2-(2-bicyclo[2.2.1]hept-5-enyl)-1,1-difluoroethanesulfonate
PubChem CID59409326
Molecular FormulaC9H11F2O3S-
Molecular Weight237.25 g/mol
Exact Mass237.04
IUPAC Name2-(2-bicyclo[2.2.1]hept-5-enyl)-1,1-difluoroethanesulfonate
SMILESO=S(=O)([O-])C(F)(F)CC1CC2C=CC1C2
InChIInChI=1S/C9H12F2O3S/c10-9(11,15(12,13)14)5-8-4-6-1-2-7(8)3-6/h1-2,6-8H,3-5H2,(H,12,13,14)/p-1
InChIKeyHPPTXRKEBRSGGO-UHFFFAOYSA-M
XLogP1.73
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

5-(Trifluoromethylsulfonyl)-1,2,3,3a,4,6a-hexahydropentalene
CID 177854930
Palladium(2+);prop-1-ene;tricyclo[5.2.1.02,6]deca-3,8-diene;trifluoromethanesulfonate
CID 20229021
5-[2,2-Difluoro-2-(trioxidanylsulfanyl)ethyl]bicyclo[2.2.1]hept-2-ene
CID 58021687
5-[1,1,2,2-Tetrafluoro-2-(trioxidanylsulfanyl)ethyl]bicyclo[2.2.1]hept-2-ene
CID 58021731
5-[2-(Trifluoromethylsulfonyl)ethyl]bicyclo[2.2.1]hept-2-ene
CID 58104799
5-[4-(Trifluoromethylsulfonyl)butyl]bicyclo[2.2.1]hept-2-ene
CID 58104805
5-[2-Methyl-3-(trifluoromethylsulfonyl)propyl]bicyclo[2.2.1]hept-2-ene
CID 58104806
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

Frequently Asked Questions

What is the IUPAC name of 2-(2-bicyclo[2.2.1]hept-5-enyl)-1,1-difluoroethanesulfonate?
The IUPAC name of 2-(2-bicyclo[2.2.1]hept-5-enyl)-1,1-difluoroethanesulfonate (CID 59409326) is 2-(2-bicyclo[2.2.1]hept-5-enyl)-1,1-difluoroethanesulfonate.
What is the SMILES notation for 2-(2-bicyclo[2.2.1]hept-5-enyl)-1,1-difluoroethanesulfonate?
The canonical SMILES for 2-(2-bicyclo[2.2.1]hept-5-enyl)-1,1-difluoroethanesulfonate is O=S(=O)([O-])C(F)(F)CC1CC2C=CC1C2.
What is the InChIKey of 2-(2-bicyclo[2.2.1]hept-5-enyl)-1,1-difluoroethanesulfonate?
The InChIKey is HPPTXRKEBRSGGO-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H12F2O3S/c10-9(11,15(12,13)14)5-8-4-6-1-2-7(8)3-6/h1-2,6-8H,3-5H2,(H,12,13,14)/p-1.
What are the key properties of 2-(2-bicyclo[2.2.1]hept-5-enyl)-1,1-difluoroethanesulfonate?
2-(2-bicyclo[2.2.1]hept-5-enyl)-1,1-difluoroethanesulfonate has a molecular weight of 237.25 g/mol, XLogP of 1.73, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bicyclo[2.2.1]hept-5-enyl)-1,1-difluoroethanesulfonate is sourced from PubChem (CID 59409326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).