2-(5-acetyloxy-2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate

C11H13F4O5S- — CID 58445670

IUPAC2-(5-acetyloxy-2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate
SMILESCC(=O)OC1CC2CC1CC2C(F)(F)C(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/C11H14F4O5S/c1-5(16)20-9-4-6-2-7(9)3-8(6)10(12,13)11(14,15)21(17,18)19/h6-9H,2-4H2,1H3,(H,17,18,19)/p-1
InChIKeyWPZUADWKLANNJH-UHFFFAOYSA-M
MW333.28 g/mol
LogP1.74
Rot. Bonds4

About 2-(5-acetyloxy-2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate

2-(5-acetyloxy-2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate (PubChem CID 58445670) has the molecular formula C11H13F4O5S- and a molecular weight of 333.28 g/mol. Its IUPAC name is 2-(5-acetyloxy-2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate.

Molecular Properties

Compound Name2-(5-acetyloxy-2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate
PubChem CID58445670
Molecular FormulaC11H13F4O5S-
Molecular Weight333.28 g/mol
Exact Mass333.04
IUPAC Name2-(5-acetyloxy-2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate
SMILESCC(=O)OC1CC2CC1CC2C(F)(F)C(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/C11H14F4O5S/c1-5(16)20-9-4-6-2-7(9)3-8(6)10(12,13)11(14,15)21(17,18)19/h6-9H,2-4H2,1H3,(H,17,18,19)/p-1
InChIKeyWPZUADWKLANNJH-UHFFFAOYSA-M
XLogP1.74
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.28
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(5-acetyloxy-2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate with MolForge

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Launch Full Analysis

Related Compounds

8-Tricyclo[5.2.1.02,6]decanyl 2,2-difluoro-2-oxidoperoxysulfanylacetate
CID 57760549
(1,3,3-Trimethyl-2-bicyclo[2.2.1]heptanyl) 2,2-difluoro-2-oxidoperoxysulfanylacetate
CID 57760554
[5-[1,1,2,2-Tetrafluoro-2-(trioxidanylsulfanyl)ethyl]-2-bicyclo[2.2.1]heptanyl] acetate
CID 58021685
[5-[2,2-Difluoro-2-(trioxidanylsulfanyl)ethyl]-2-bicyclo[2.2.1]heptanyl] acetate
CID 58021748
2-(Bicyclo[2.2.1]heptane-2-carbonyloxy)-1,1-difluoropropane-1-sulfonate
CID 58372343
2-[6-(2,2-Dimethylbutanoyloxy)-2-bicyclo[2.2.1]heptanyl]-1,1,2,2-tetrafluoroethanesulfonate
CID 58391666
[5-(1,1,2,2-Tetrafluoroethyl)-2-bicyclo[2.2.1]heptanyl] acetate
CID 58436087
2-(5-Acetyloxy-2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonic acid
CID 58445671
1,1,2,2-Tetrafluoro-2-[5-[(2-methylpropan-2-yl)oxy]-2-bicyclo[2.2.1]heptanyl]ethanesulfonate
CID 58445676
1,1,2,2-Tetrafluoro-2-[5-[(2-methylpropan-2-yl)oxy]-2-bicyclo[2.2.1]heptanyl]ethanesulfonic acid
CID 58445677
2-[5-(2,2-Dimethylpropanoyloxy)-2-bicyclo[2.2.1]heptanyl]-1,1,2,2-tetrafluoroethanesulfonate
CID 58445753
2-[5-(2,2-Dimethylpropanoyloxy)-2-bicyclo[2.2.1]heptanyl]-1,1,2,2-tetrafluoroethanesulfonic acid
CID 58445754

Frequently Asked Questions

What is the IUPAC name of 2-(5-acetyloxy-2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate?
The IUPAC name of 2-(5-acetyloxy-2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate (CID 58445670) is 2-(5-acetyloxy-2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate.
What is the SMILES notation for 2-(5-acetyloxy-2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate?
The canonical SMILES for 2-(5-acetyloxy-2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate is CC(=O)OC1CC2CC1CC2C(F)(F)C(F)(F)S(=O)(=O)[O-].
What is the InChIKey of 2-(5-acetyloxy-2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate?
The InChIKey is WPZUADWKLANNJH-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H14F4O5S/c1-5(16)20-9-4-6-2-7(9)3-8(6)10(12,13)11(14,15)21(17,18)19/h6-9H,2-4H2,1H3,(H,17,18,19)/p-1.
What are the key properties of 2-(5-acetyloxy-2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate?
2-(5-acetyloxy-2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate has a molecular weight of 333.28 g/mol, XLogP of 1.74, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-acetyloxy-2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate is sourced from PubChem (CID 58445670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).