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

C10H10F6O3S — CID 58108182

IUPAC3-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid
SMILESO=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C1CC2C=CC1C2
InChIInChI=1S/C10H10F6O3S/c11-8(12,7-4-5-1-2-6(7)3-5)9(13,14)10(15,16)20(17,18)19/h1-2,5-7H,3-4H2,(H,17,18,19)
InChIKeyKMDUVQHMTPBTNT-UHFFFAOYSA-N
MW324.24 g/mol
LogP2.95
Rot. Bonds4

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

3-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid (PubChem CID 58108182) has the molecular formula C10H10F6O3S and a molecular weight of 324.24 g/mol. Its IUPAC name is 3-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid.

Molecular Properties

Compound Name3-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid
PubChem CID58108182
Molecular FormulaC10H10F6O3S
Molecular Weight324.24 g/mol
Exact Mass324.03
IUPAC Name3-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid
SMILESO=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C1CC2C=CC1C2
InChIInChI=1S/C10H10F6O3S/c11-8(12,7-4-5-1-2-6(7)3-5)9(13,14)10(15,16)20(17,18)19/h1-2,5-7H,3-4H2,(H,17,18,19)
InChIKeyKMDUVQHMTPBTNT-UHFFFAOYSA-N
XLogP2.95
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
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': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid?
The IUPAC name of 3-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid (CID 58108182) is 3-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid.
What is the SMILES notation for 3-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid?
The canonical SMILES for 3-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid is O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C1CC2C=CC1C2.
What is the InChIKey of 3-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid?
The InChIKey is KMDUVQHMTPBTNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F6O3S/c11-8(12,7-4-5-1-2-6(7)3-5)9(13,14)10(15,16)20(17,18)19/h1-2,5-7H,3-4H2,(H,17,18,19).
What are the key properties of 3-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid?
3-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid has a molecular weight of 324.24 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid is sourced from PubChem (CID 58108182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).