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

C8H9F2O3S- — CID 58108188

IUPAC2-bicyclo[2.2.1]hept-5-enyl(difluoro)methanesulfonate
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)/p-1
InChIKeyUPTHBUQPLABNSE-UHFFFAOYSA-M
MW223.22 g/mol
LogP1.34
Rot. Bonds2

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

2-bicyclo[2.2.1]hept-5-enyl(difluoro)methanesulfonate (PubChem CID 58108188) has the molecular formula C8H9F2O3S- and a molecular weight of 223.22 g/mol. Its IUPAC name is 2-bicyclo[2.2.1]hept-5-enyl(difluoro)methanesulfonate.

Molecular Properties

Compound Name2-bicyclo[2.2.1]hept-5-enyl(difluoro)methanesulfonate
PubChem CID58108188
Molecular FormulaC8H9F2O3S-
Molecular Weight223.22 g/mol
Exact Mass223.02
IUPAC Name2-bicyclo[2.2.1]hept-5-enyl(difluoro)methanesulfonate
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)/p-1
InChIKeyUPTHBUQPLABNSE-UHFFFAOYSA-M
XLogP1.34
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.22
LogP ≤ 51.34
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-[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
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)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

Frequently Asked Questions

What is the IUPAC name of 2-bicyclo[2.2.1]hept-5-enyl(difluoro)methanesulfonate?
The IUPAC name of 2-bicyclo[2.2.1]hept-5-enyl(difluoro)methanesulfonate (CID 58108188) is 2-bicyclo[2.2.1]hept-5-enyl(difluoro)methanesulfonate.
What is the SMILES notation for 2-bicyclo[2.2.1]hept-5-enyl(difluoro)methanesulfonate?
The canonical SMILES for 2-bicyclo[2.2.1]hept-5-enyl(difluoro)methanesulfonate is O=S(=O)([O-])C(F)(F)C1CC2C=CC1C2.
What is the InChIKey of 2-bicyclo[2.2.1]hept-5-enyl(difluoro)methanesulfonate?
The InChIKey is UPTHBUQPLABNSE-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 2-bicyclo[2.2.1]hept-5-enyl(difluoro)methanesulfonate?
2-bicyclo[2.2.1]hept-5-enyl(difluoro)methanesulfonate has a molecular weight of 223.22 g/mol, XLogP of 1.34, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bicyclo[2.2.1]hept-5-enyl(difluoro)methanesulfonate is sourced from PubChem (CID 58108188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).