3,3,3-trifluoro-2-[3-(9-oxo-3-bicyclo[3.3.1]nonanyl)propanoyloxy]-2-(trifluoromethyl)propane-1-sulfonic acid

C16H20F6O6S — CID 138646747

IUPAC3,3,3-trifluoro-2-[3-(9-oxo-3-bicyclo[3.3.1]nonanyl)propanoyloxy]-2-(trifluoromethyl)propane-1-sulfonic acid
SMILESO=C(CCC1CC2CCCC(C1)C2=O)OC(CS(=O)(=O)O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C16H20F6O6S/c17-15(18,19)14(16(20,21)22,8-29(25,26)27)28-12(23)5-4-9-6-10-2-1-3-11(7-9)13(10)24/h9-11H,1-8H2,(H,25,26,27)
InChIKeyOUFQSXFZYSXSCB-UHFFFAOYSA-N
MW454.39 g/mol
LogP3.46
Rot. Bonds6

About 3,3,3-trifluoro-2-[3-(9-oxo-3-bicyclo[3.3.1]nonanyl)propanoyloxy]-2-(trifluoromethyl)propane-1-sulfonic acid

3,3,3-trifluoro-2-[3-(9-oxo-3-bicyclo[3.3.1]nonanyl)propanoyloxy]-2-(trifluoromethyl)propane-1-sulfonic acid (PubChem CID 138646747) has the molecular formula C16H20F6O6S and a molecular weight of 454.39 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[3-(9-oxo-3-bicyclo[3.3.1]nonanyl)propanoyloxy]-2-(trifluoromethyl)propane-1-sulfonic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[3-(9-oxo-3-bicyclo[3.3.1]nonanyl)propanoyloxy]-2-(trifluoromethyl)propane-1-sulfonic acid
PubChem CID138646747
Molecular FormulaC16H20F6O6S
Molecular Weight454.39 g/mol
Exact Mass454.09
IUPAC Name3,3,3-trifluoro-2-[3-(9-oxo-3-bicyclo[3.3.1]nonanyl)propanoyloxy]-2-(trifluoromethyl)propane-1-sulfonic acid
SMILESO=C(CCC1CC2CCCC(C1)C2=O)OC(CS(=O)(=O)O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C16H20F6O6S/c17-15(18,19)14(16(20,21)22,8-29(25,26)27)28-12(23)5-4-9-6-10-2-1-3-11(7-9)13(10)24/h9-11H,1-8H2,(H,25,26,27)
InChIKeyOUFQSXFZYSXSCB-UHFFFAOYSA-N
XLogP3.46
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.39
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[3-(9-oxo-3-bicyclo[3.3.1]nonanyl)propanoyloxy]-2-(trifluoromethyl)propane-1-sulfonic acid?
The IUPAC name of 3,3,3-trifluoro-2-[3-(9-oxo-3-bicyclo[3.3.1]nonanyl)propanoyloxy]-2-(trifluoromethyl)propane-1-sulfonic acid (CID 138646747) is 3,3,3-trifluoro-2-[3-(9-oxo-3-bicyclo[3.3.1]nonanyl)propanoyloxy]-2-(trifluoromethyl)propane-1-sulfonic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-[3-(9-oxo-3-bicyclo[3.3.1]nonanyl)propanoyloxy]-2-(trifluoromethyl)propane-1-sulfonic acid?
The canonical SMILES for 3,3,3-trifluoro-2-[3-(9-oxo-3-bicyclo[3.3.1]nonanyl)propanoyloxy]-2-(trifluoromethyl)propane-1-sulfonic acid is O=C(CCC1CC2CCCC(C1)C2=O)OC(CS(=O)(=O)O)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-[3-(9-oxo-3-bicyclo[3.3.1]nonanyl)propanoyloxy]-2-(trifluoromethyl)propane-1-sulfonic acid?
The InChIKey is OUFQSXFZYSXSCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F6O6S/c17-15(18,19)14(16(20,21)22,8-29(25,26)27)28-12(23)5-4-9-6-10-2-1-3-11(7-9)13(10)24/h9-11H,1-8H2,(H,25,26,27).
What are the key properties of 3,3,3-trifluoro-2-[3-(9-oxo-3-bicyclo[3.3.1]nonanyl)propanoyloxy]-2-(trifluoromethyl)propane-1-sulfonic acid?
3,3,3-trifluoro-2-[3-(9-oxo-3-bicyclo[3.3.1]nonanyl)propanoyloxy]-2-(trifluoromethyl)propane-1-sulfonic acid has a molecular weight of 454.39 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[3-(9-oxo-3-bicyclo[3.3.1]nonanyl)propanoyloxy]-2-(trifluoromethyl)propane-1-sulfonic acid is sourced from PubChem (CID 138646747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).