2-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1,3,3,3-hexafluoropropane-2-sulfonic acid

C10H10F6O3S — CID 58108195

IUPAC2-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1,3,3,3-hexafluoropropane-2-sulfonic acid
SMILESO=S(=O)(O)C(C1CC2C=CC1C2)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H10F6O3S/c11-9(12,13)8(10(14,15)16,20(17,18)19)7-4-5-1-2-6(7)3-5/h1-2,5-7H,3-4H2,(H,17,18,19)
InChIKeyWGIWBJILGFATBH-UHFFFAOYSA-N
MW324.24 g/mol
LogP2.95
Rot. Bonds2

About 2-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1,3,3,3-hexafluoropropane-2-sulfonic acid

2-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1,3,3,3-hexafluoropropane-2-sulfonic acid (PubChem CID 58108195) has the molecular formula C10H10F6O3S and a molecular weight of 324.24 g/mol. Its IUPAC name is 2-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1,3,3,3-hexafluoropropane-2-sulfonic acid.

Molecular Properties

Compound Name2-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1,3,3,3-hexafluoropropane-2-sulfonic acid
PubChem CID58108195
Molecular FormulaC10H10F6O3S
Molecular Weight324.24 g/mol
Exact Mass324.03
IUPAC Name2-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1,3,3,3-hexafluoropropane-2-sulfonic acid
SMILESO=S(=O)(O)C(C1CC2C=CC1C2)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H10F6O3S/c11-9(12,13)8(10(14,15)16,20(17,18)19)7-4-5-1-2-6(7)3-5/h1-2,5-7H,3-4H2,(H,17,18,19)
InChIKeyWGIWBJILGFATBH-UHFFFAOYSA-N
XLogP2.95
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.24
LogP ≤ 52.95
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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Frequently Asked Questions

What is the IUPAC name of 2-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1,3,3,3-hexafluoropropane-2-sulfonic acid?
The IUPAC name of 2-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1,3,3,3-hexafluoropropane-2-sulfonic acid (CID 58108195) is 2-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1,3,3,3-hexafluoropropane-2-sulfonic acid.
What is the SMILES notation for 2-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1,3,3,3-hexafluoropropane-2-sulfonic acid?
The canonical SMILES for 2-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1,3,3,3-hexafluoropropane-2-sulfonic acid is O=S(=O)(O)C(C1CC2C=CC1C2)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1,3,3,3-hexafluoropropane-2-sulfonic acid?
The InChIKey is WGIWBJILGFATBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F6O3S/c11-9(12,13)8(10(14,15)16,20(17,18)19)7-4-5-1-2-6(7)3-5/h1-2,5-7H,3-4H2,(H,17,18,19).
What are the key properties of 2-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1,3,3,3-hexafluoropropane-2-sulfonic acid?
2-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1,3,3,3-hexafluoropropane-2-sulfonic acid has a molecular weight of 324.24 g/mol, XLogP of 2.95, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1,3,3,3-hexafluoropropane-2-sulfonic acid is sourced from PubChem (CID 58108195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).