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

C14H20F4O6S — CID 172848206

IUPAC2-(5-butoxycarbonyloxy-2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonic acid
SMILESCCCCOC(=O)OC1CC2CC1CC2C(F)(F)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C14H20F4O6S/c1-2-3-4-23-12(19)24-11-7-8-5-9(11)6-10(8)13(15,16)14(17,18)25(20,21)22/h8-11H,2-7H2,1H3,(H,20,21,22)
InChIKeyGBQMCEDKCVHBTH-UHFFFAOYSA-N
MW392.37 g/mol
LogP3.47
Rot. Bonds7

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

2-(5-butoxycarbonyloxy-2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonic acid (PubChem CID 172848206) has the molecular formula C14H20F4O6S and a molecular weight of 392.37 g/mol. Its IUPAC name is 2-(5-butoxycarbonyloxy-2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonic acid.

Molecular Properties

Compound Name2-(5-butoxycarbonyloxy-2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonic acid
PubChem CID172848206
Molecular FormulaC14H20F4O6S
Molecular Weight392.37 g/mol
Exact Mass392.09
IUPAC Name2-(5-butoxycarbonyloxy-2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonic acid
SMILESCCCCOC(=O)OC1CC2CC1CC2C(F)(F)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C14H20F4O6S/c1-2-3-4-23-12(19)24-11-7-8-5-9(11)6-10(8)13(15,16)14(17,18)25(20,21)22/h8-11H,2-7H2,1H3,(H,20,21,22)
InChIKeyGBQMCEDKCVHBTH-UHFFFAOYSA-N
XLogP3.47
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.37
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1,1,2,2-tetrafluoro-2-(5-propylsulfonyloxy-2-bicyclo[2.2.1]heptanyl)ethanesulfonic acid
CID 157301284
1,1,2,2-tetrafluoro-2-[5-(2-iodoprop-2-enoyloxymethyl)-2-bicyclo[2.2.1]heptanyl]ethanesulfonic acid
CID 163789189
tert-butyl [5-(1,1,1,2,3,3-hexafluoro-3-methylsulfonylpropan-2-yl)-2-bicyclo[2.2.1]heptanyl] carbonate
CID 126486634
2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonic acid;2-(4-butoxy-3,5-dimethylphenyl)thiolane
CID 161113417
[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl] 2-ethylbutanoate
CID 162591288
[5-(1,1,2,2-tetrafluoroethyl)-2-bicyclo[2.2.1]heptanyl] 2-methylbutanoate
CID 122680780
(2-methyl-5-propan-2-ylcyclohexyl) pentyl carbonate
CID 91700649
(2-methyl-5-propan-2-ylcyclohexyl) nonyl carbonate
CID 91715885
(2-methyl-5-propan-2-ylcyclohexyl) octyl carbonate
CID 91715884
2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonic acid;hydroiodide
CID 172679832
5-butoxycarbonyloxypentyl butyl carbonate
CID 91694808
magnesium;dibutyl carbonate;hydride
CID 174500135

Frequently Asked Questions

What is the IUPAC name of 2-(5-butoxycarbonyloxy-2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonic acid?
The IUPAC name of 2-(5-butoxycarbonyloxy-2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonic acid (CID 172848206) is 2-(5-butoxycarbonyloxy-2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonic acid.
What is the SMILES notation for 2-(5-butoxycarbonyloxy-2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonic acid?
The canonical SMILES for 2-(5-butoxycarbonyloxy-2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonic acid is CCCCOC(=O)OC1CC2CC1CC2C(F)(F)C(F)(F)S(=O)(=O)O.
What is the InChIKey of 2-(5-butoxycarbonyloxy-2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonic acid?
The InChIKey is GBQMCEDKCVHBTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F4O6S/c1-2-3-4-23-12(19)24-11-7-8-5-9(11)6-10(8)13(15,16)14(17,18)25(20,21)22/h8-11H,2-7H2,1H3,(H,20,21,22).
What are the key properties of 2-(5-butoxycarbonyloxy-2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonic acid?
2-(5-butoxycarbonyloxy-2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonic acid has a molecular weight of 392.37 g/mol, XLogP of 3.47, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-butoxycarbonyloxy-2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonic acid is sourced from PubChem (CID 172848206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).