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

C11H12F6O3S — CID 59409336

IUPAC2-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1,1,1,3,3,3-hexafluoropropane-2-sulfonic acid
SMILESO=S(=O)(O)C(CC1CC2C=CC1C2)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H12F6O3S/c12-10(13,14)9(11(15,16)17,21(18,19)20)5-8-4-6-1-2-7(8)3-6/h1-2,6-8H,3-5H2,(H,18,19,20)
InChIKeyBWQDNEUPNCNYDF-UHFFFAOYSA-N
MW338.27 g/mol
LogP3.34
Rot. Bonds3

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

2-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1,1,1,3,3,3-hexafluoropropane-2-sulfonic acid (PubChem CID 59409336) has the molecular formula C11H12F6O3S and a molecular weight of 338.27 g/mol. Its IUPAC name is 2-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1,1,1,3,3,3-hexafluoropropane-2-sulfonic acid.

Molecular Properties

Compound Name2-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1,1,1,3,3,3-hexafluoropropane-2-sulfonic acid
PubChem CID59409336
Molecular FormulaC11H12F6O3S
Molecular Weight338.27 g/mol
Exact Mass338.04
IUPAC Name2-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1,1,1,3,3,3-hexafluoropropane-2-sulfonic acid
SMILESO=S(=O)(O)C(CC1CC2C=CC1C2)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H12F6O3S/c12-10(13,14)9(11(15,16)17,21(18,19)20)5-8-4-6-1-2-7(8)3-6/h1-2,6-8H,3-5H2,(H,18,19,20)
InChIKeyBWQDNEUPNCNYDF-UHFFFAOYSA-N
XLogP3.34
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.27
LogP ≤ 53.34
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'}

Analyze 2-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1,1,1,3,3,3-hexafluoropropane-2-sulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1,1,1,3,3,3-hexafluoropropane-2-sulfonic acid?
The IUPAC name of 2-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1,1,1,3,3,3-hexafluoropropane-2-sulfonic acid (CID 59409336) is 2-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1,1,1,3,3,3-hexafluoropropane-2-sulfonic acid.
What is the SMILES notation for 2-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1,1,1,3,3,3-hexafluoropropane-2-sulfonic acid?
The canonical SMILES for 2-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1,1,1,3,3,3-hexafluoropropane-2-sulfonic acid is O=S(=O)(O)C(CC1CC2C=CC1C2)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1,1,1,3,3,3-hexafluoropropane-2-sulfonic acid?
The InChIKey is BWQDNEUPNCNYDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F6O3S/c12-10(13,14)9(11(15,16)17,21(18,19)20)5-8-4-6-1-2-7(8)3-6/h1-2,6-8H,3-5H2,(H,18,19,20).
What are the key properties of 2-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1,1,1,3,3,3-hexafluoropropane-2-sulfonic acid?
2-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1,1,1,3,3,3-hexafluoropropane-2-sulfonic acid has a molecular weight of 338.27 g/mol, XLogP of 3.34, 3 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-enylmethyl)-1,1,1,3,3,3-hexafluoropropane-2-sulfonic acid is sourced from PubChem (CID 59409336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).