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

C10H12F4O3S — CID 59409381

IUPAC3-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1,2-tetrafluoropropane-2-sulfonic acid
SMILESO=S(=O)(O)C(F)(CC1CC2C=CC1C2)C(F)(F)F
InChIInChI=1S/C10H12F4O3S/c11-9(10(12,13)14,18(15,16)17)5-8-4-6-1-2-7(8)3-6/h1-2,6-8H,3-5H2,(H,15,16,17)
InChIKeyKTLNFRPFTAOZEB-UHFFFAOYSA-N
MW288.26 g/mol
LogP2.70
Rot. Bonds3

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

3-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1,2-tetrafluoropropane-2-sulfonic acid (PubChem CID 59409381) has the molecular formula C10H12F4O3S and a molecular weight of 288.26 g/mol. Its IUPAC name is 3-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1,2-tetrafluoropropane-2-sulfonic acid.

Molecular Properties

Compound Name3-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1,2-tetrafluoropropane-2-sulfonic acid
PubChem CID59409381
Molecular FormulaC10H12F4O3S
Molecular Weight288.26 g/mol
Exact Mass288.04
IUPAC Name3-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1,2-tetrafluoropropane-2-sulfonic acid
SMILESO=S(=O)(O)C(F)(CC1CC2C=CC1C2)C(F)(F)F
InChIInChI=1S/C10H12F4O3S/c11-9(10(12,13)14,18(15,16)17)5-8-4-6-1-2-7(8)3-6/h1-2,6-8H,3-5H2,(H,15,16,17)
InChIKeyKTLNFRPFTAOZEB-UHFFFAOYSA-N
XLogP2.70
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.26
LogP ≤ 52.70
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 3-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1,2-tetrafluoropropane-2-sulfonic acid?
The IUPAC name of 3-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1,2-tetrafluoropropane-2-sulfonic acid (CID 59409381) is 3-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1,2-tetrafluoropropane-2-sulfonic acid.
What is the SMILES notation for 3-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1,2-tetrafluoropropane-2-sulfonic acid?
The canonical SMILES for 3-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1,2-tetrafluoropropane-2-sulfonic acid is O=S(=O)(O)C(F)(CC1CC2C=CC1C2)C(F)(F)F.
What is the InChIKey of 3-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1,2-tetrafluoropropane-2-sulfonic acid?
The InChIKey is KTLNFRPFTAOZEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F4O3S/c11-9(10(12,13)14,18(15,16)17)5-8-4-6-1-2-7(8)3-6/h1-2,6-8H,3-5H2,(H,15,16,17).
What are the key properties of 3-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1,2-tetrafluoropropane-2-sulfonic acid?
3-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1,2-tetrafluoropropane-2-sulfonic acid has a molecular weight of 288.26 g/mol, XLogP of 2.70, 3 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)-1,1,1,2-tetrafluoropropane-2-sulfonic acid is sourced from PubChem (CID 59409381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).