2-bicyclo[2.2.1]hept-5-enyl(difluoro)methanesulfonic acid

C8H10F2O3S — CID 58108189

IUPAC2-bicyclo[2.2.1]hept-5-enyl(difluoro)methanesulfonic acid
SMILESO=S(=O)(O)C(F)(F)C1CC2C=CC1C2
InChIInChI=1S/C8H10F2O3S/c9-8(10,14(11,12)13)7-4-5-1-2-6(7)3-5/h1-2,5-7H,3-4H2,(H,11,12,13)
InChIKeyUPTHBUQPLABNSE-UHFFFAOYSA-N
MW224.23 g/mol
LogP1.68
Rot. Bonds2

About 2-bicyclo[2.2.1]hept-5-enyl(difluoro)methanesulfonic acid

2-bicyclo[2.2.1]hept-5-enyl(difluoro)methanesulfonic acid (PubChem CID 58108189) has the molecular formula C8H10F2O3S and a molecular weight of 224.23 g/mol. Its IUPAC name is 2-bicyclo[2.2.1]hept-5-enyl(difluoro)methanesulfonic acid.

Molecular Properties

Compound Name2-bicyclo[2.2.1]hept-5-enyl(difluoro)methanesulfonic acid
PubChem CID58108189
Molecular FormulaC8H10F2O3S
Molecular Weight224.23 g/mol
Exact Mass224.03
IUPAC Name2-bicyclo[2.2.1]hept-5-enyl(difluoro)methanesulfonic acid
SMILESO=S(=O)(O)C(F)(F)C1CC2C=CC1C2
InChIInChI=1S/C8H10F2O3S/c9-8(10,14(11,12)13)7-4-5-1-2-6(7)3-5/h1-2,5-7H,3-4H2,(H,11,12,13)
InChIKeyUPTHBUQPLABNSE-UHFFFAOYSA-N
XLogP1.68
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.23
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-[2,2-Difluoro-2-(trioxidanylsulfanyl)ethyl]bicyclo[2.2.1]hept-2-ene
CID 58021687
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-(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
2-(2-Bicyclo[2.2.1]hept-5-enyl)-1,1-difluoroethanesulfonate
CID 59409326

Frequently Asked Questions

What is the IUPAC name of 2-bicyclo[2.2.1]hept-5-enyl(difluoro)methanesulfonic acid?
The IUPAC name of 2-bicyclo[2.2.1]hept-5-enyl(difluoro)methanesulfonic acid (CID 58108189) is 2-bicyclo[2.2.1]hept-5-enyl(difluoro)methanesulfonic acid.
What is the SMILES notation for 2-bicyclo[2.2.1]hept-5-enyl(difluoro)methanesulfonic acid?
The canonical SMILES for 2-bicyclo[2.2.1]hept-5-enyl(difluoro)methanesulfonic acid is O=S(=O)(O)C(F)(F)C1CC2C=CC1C2.
What is the InChIKey of 2-bicyclo[2.2.1]hept-5-enyl(difluoro)methanesulfonic acid?
The InChIKey is UPTHBUQPLABNSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F2O3S/c9-8(10,14(11,12)13)7-4-5-1-2-6(7)3-5/h1-2,5-7H,3-4H2,(H,11,12,13).
What are the key properties of 2-bicyclo[2.2.1]hept-5-enyl(difluoro)methanesulfonic acid?
2-bicyclo[2.2.1]hept-5-enyl(difluoro)methanesulfonic acid has a molecular weight of 224.23 g/mol, XLogP of 1.68, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bicyclo[2.2.1]hept-5-enyl(difluoro)methanesulfonic acid is sourced from PubChem (CID 58108189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).