2-[5-(2,2-dimethylpropanoyloxy)-2-bicyclo[2.2.1]heptanyl]-1,1,2,2-tetrafluoroethanesulfonic acid

C14H20F4O5S — CID 58445754

IUPAC2-[5-(2,2-dimethylpropanoyloxy)-2-bicyclo[2.2.1]heptanyl]-1,1,2,2-tetrafluoroethanesulfonic acid
SMILESCC(C)(C)C(=O)OC1CC2CC1CC2C(F)(F)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C14H20F4O5S/c1-12(2,3)11(19)23-10-6-7-4-8(10)5-9(7)13(15,16)14(17,18)24(20,21)22/h7-10H,4-6H2,1-3H3,(H,20,21,22)
InChIKeyUAEVZSCFAHNYOJ-UHFFFAOYSA-N
MW376.37 g/mol
LogP3.11
Rot. Bonds4

About 2-[5-(2,2-dimethylpropanoyloxy)-2-bicyclo[2.2.1]heptanyl]-1,1,2,2-tetrafluoroethanesulfonic acid

2-[5-(2,2-dimethylpropanoyloxy)-2-bicyclo[2.2.1]heptanyl]-1,1,2,2-tetrafluoroethanesulfonic acid (PubChem CID 58445754) has the molecular formula C14H20F4O5S and a molecular weight of 376.37 g/mol. Its IUPAC name is 2-[5-(2,2-dimethylpropanoyloxy)-2-bicyclo[2.2.1]heptanyl]-1,1,2,2-tetrafluoroethanesulfonic acid.

Molecular Properties

Compound Name2-[5-(2,2-dimethylpropanoyloxy)-2-bicyclo[2.2.1]heptanyl]-1,1,2,2-tetrafluoroethanesulfonic acid
PubChem CID58445754
Molecular FormulaC14H20F4O5S
Molecular Weight376.37 g/mol
Exact Mass376.10
IUPAC Name2-[5-(2,2-dimethylpropanoyloxy)-2-bicyclo[2.2.1]heptanyl]-1,1,2,2-tetrafluoroethanesulfonic acid
SMILESCC(C)(C)C(=O)OC1CC2CC1CC2C(F)(F)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C14H20F4O5S/c1-12(2,3)11(19)23-10-6-7-4-8(10)5-9(7)13(15,16)14(17,18)24(20,21)22/h7-10H,4-6H2,1-3H3,(H,20,21,22)
InChIKeyUAEVZSCFAHNYOJ-UHFFFAOYSA-N
XLogP3.11
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.37
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[5-(2,2-dimethylpropanoyloxy)-2-bicyclo[2.2.1]heptanyl]-1,1,2,2-tetrafluoroethanesulfonic acid with MolForge

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

Launch Full Analysis

Related Compounds

(1,3,3-Trimethyl-2-bicyclo[2.2.1]heptanyl) 2,2-difluoro-2-(trioxidanylsulfanyl)acetate
CID 57760555
[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-sulfonic acid
CID 58372344
2-[6-(2,2-Dimethylbutanoyloxy)-2-bicyclo[2.2.1]heptanyl]-1,1,2,2-tetrafluoroethanesulfonate
CID 58391666
2-(5-Acetyloxy-2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate
CID 58445670
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
1,1,2,2-Tetrafluoro-2-[5-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-bicyclo[2.2.1]heptanyl]ethanesulfonate
CID 58445760
1,1,2,2-Tetrafluoro-2-[5-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-bicyclo[2.2.1]heptanyl]ethanesulfonic acid
CID 58445761

Frequently Asked Questions

What is the IUPAC name of 2-[5-(2,2-dimethylpropanoyloxy)-2-bicyclo[2.2.1]heptanyl]-1,1,2,2-tetrafluoroethanesulfonic acid?
The IUPAC name of 2-[5-(2,2-dimethylpropanoyloxy)-2-bicyclo[2.2.1]heptanyl]-1,1,2,2-tetrafluoroethanesulfonic acid (CID 58445754) is 2-[5-(2,2-dimethylpropanoyloxy)-2-bicyclo[2.2.1]heptanyl]-1,1,2,2-tetrafluoroethanesulfonic acid.
What is the SMILES notation for 2-[5-(2,2-dimethylpropanoyloxy)-2-bicyclo[2.2.1]heptanyl]-1,1,2,2-tetrafluoroethanesulfonic acid?
The canonical SMILES for 2-[5-(2,2-dimethylpropanoyloxy)-2-bicyclo[2.2.1]heptanyl]-1,1,2,2-tetrafluoroethanesulfonic acid is CC(C)(C)C(=O)OC1CC2CC1CC2C(F)(F)C(F)(F)S(=O)(=O)O.
What is the InChIKey of 2-[5-(2,2-dimethylpropanoyloxy)-2-bicyclo[2.2.1]heptanyl]-1,1,2,2-tetrafluoroethanesulfonic acid?
The InChIKey is UAEVZSCFAHNYOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F4O5S/c1-12(2,3)11(19)23-10-6-7-4-8(10)5-9(7)13(15,16)14(17,18)24(20,21)22/h7-10H,4-6H2,1-3H3,(H,20,21,22).
What are the key properties of 2-[5-(2,2-dimethylpropanoyloxy)-2-bicyclo[2.2.1]heptanyl]-1,1,2,2-tetrafluoroethanesulfonic acid?
2-[5-(2,2-dimethylpropanoyloxy)-2-bicyclo[2.2.1]heptanyl]-1,1,2,2-tetrafluoroethanesulfonic acid has a molecular weight of 376.37 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2,2-dimethylpropanoyloxy)-2-bicyclo[2.2.1]heptanyl]-1,1,2,2-tetrafluoroethanesulfonic acid is sourced from PubChem (CID 58445754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).