1,1,2,2-tetrafluoro-2-(5-hexylsulfonyloxy-2-bicyclo[2.2.1]heptanyl)ethanesulfonic acid

C15H24F4O6S2 — CID 87402373

IUPAC1,1,2,2-tetrafluoro-2-(5-hexylsulfonyloxy-2-bicyclo[2.2.1]heptanyl)ethanesulfonic acid
SMILESCCCCCCS(=O)(=O)OC1CC2CC1CC2C(F)(F)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C15H24F4O6S2/c1-2-3-4-5-6-26(20,21)25-13-9-10-7-11(13)8-12(10)14(16,17)15(18,19)27(22,23)24/h10-13H,2-9H2,1H3,(H,22,23,24)
InChIKeyWBCWVHORZWLYOP-UHFFFAOYSA-N
MW440.48 g/mol
LogP3.44
Rot. Bonds10

About 1,1,2,2-tetrafluoro-2-(5-hexylsulfonyloxy-2-bicyclo[2.2.1]heptanyl)ethanesulfonic acid

1,1,2,2-tetrafluoro-2-(5-hexylsulfonyloxy-2-bicyclo[2.2.1]heptanyl)ethanesulfonic acid (PubChem CID 87402373) has the molecular formula C15H24F4O6S2 and a molecular weight of 440.48 g/mol. Its IUPAC name is 1,1,2,2-tetrafluoro-2-(5-hexylsulfonyloxy-2-bicyclo[2.2.1]heptanyl)ethanesulfonic acid.

Molecular Properties

Compound Name1,1,2,2-tetrafluoro-2-(5-hexylsulfonyloxy-2-bicyclo[2.2.1]heptanyl)ethanesulfonic acid
PubChem CID87402373
Molecular FormulaC15H24F4O6S2
Molecular Weight440.48 g/mol
Exact Mass440.10
IUPAC Name1,1,2,2-tetrafluoro-2-(5-hexylsulfonyloxy-2-bicyclo[2.2.1]heptanyl)ethanesulfonic acid
SMILESCCCCCCS(=O)(=O)OC1CC2CC1CC2C(F)(F)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C15H24F4O6S2/c1-2-3-4-5-6-26(20,21)25-13-9-10-7-11(13)8-12(10)14(16,17)15(18,19)27(22,23)24/h10-13H,2-9H2,1H3,(H,22,23,24)
InChIKeyWBCWVHORZWLYOP-UHFFFAOYSA-N
XLogP3.44
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.48
LogP ≤ 53.44
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_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(2,3,3,4,4,5,5,6-Octafluoro-8-tricyclo[5.2.1.02,6]decanyl) butane-2-sulfonate
CID 20811133
(2,3,3,4,4,5,5,6,6,7-Decafluoro-9-tricyclo[6.2.1.02,7]undecanyl) butane-2-sulfonate
CID 20811134
[5-[1,1,2,2-Tetrafluoro-2-(trioxidanylsulfanyl)ethyl]-2-bicyclo[2.2.1]heptanyl] methanesulfonate
CID 58021708
[5-(1,1,2,2-Tetrafluoroethyl)-2-bicyclo[2.2.1]heptanyl] methanesulfonate
CID 58435996
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
1,1,1,3,3,3-Hexafluoro-2-(6-hydroxy-2-bicyclo[2.2.1]heptanyl)propane-2-sulfonate
CID 58445710
1,1,1,3,3,3-Hexafluoro-2-(6-hydroxy-2-bicyclo[2.2.1]heptanyl)propane-2-sulfonic acid
CID 58445711
1,1,2,2-Tetrafluoro-2-[5-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-bicyclo[2.2.1]heptanyl]ethanesulfonic acid
CID 58445761
1,1,2,2-Tetrafluoro-2-(5-methylsulfonyloxy-2-bicyclo[2.2.1]heptanyl)ethanesulfonate
CID 58445775
1,1,2,2-Tetrafluoro-2-(5-methylsulfonyloxy-2-bicyclo[2.2.1]heptanyl)ethanesulfonic acid
CID 58445776

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2-tetrafluoro-2-(5-hexylsulfonyloxy-2-bicyclo[2.2.1]heptanyl)ethanesulfonic acid?
The IUPAC name of 1,1,2,2-tetrafluoro-2-(5-hexylsulfonyloxy-2-bicyclo[2.2.1]heptanyl)ethanesulfonic acid (CID 87402373) is 1,1,2,2-tetrafluoro-2-(5-hexylsulfonyloxy-2-bicyclo[2.2.1]heptanyl)ethanesulfonic acid.
What is the SMILES notation for 1,1,2,2-tetrafluoro-2-(5-hexylsulfonyloxy-2-bicyclo[2.2.1]heptanyl)ethanesulfonic acid?
The canonical SMILES for 1,1,2,2-tetrafluoro-2-(5-hexylsulfonyloxy-2-bicyclo[2.2.1]heptanyl)ethanesulfonic acid is CCCCCCS(=O)(=O)OC1CC2CC1CC2C(F)(F)C(F)(F)S(=O)(=O)O.
What is the InChIKey of 1,1,2,2-tetrafluoro-2-(5-hexylsulfonyloxy-2-bicyclo[2.2.1]heptanyl)ethanesulfonic acid?
The InChIKey is WBCWVHORZWLYOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24F4O6S2/c1-2-3-4-5-6-26(20,21)25-13-9-10-7-11(13)8-12(10)14(16,17)15(18,19)27(22,23)24/h10-13H,2-9H2,1H3,(H,22,23,24).
What are the key properties of 1,1,2,2-tetrafluoro-2-(5-hexylsulfonyloxy-2-bicyclo[2.2.1]heptanyl)ethanesulfonic acid?
1,1,2,2-tetrafluoro-2-(5-hexylsulfonyloxy-2-bicyclo[2.2.1]heptanyl)ethanesulfonic acid has a molecular weight of 440.48 g/mol, XLogP of 3.44, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2-tetrafluoro-2-(5-hexylsulfonyloxy-2-bicyclo[2.2.1]heptanyl)ethanesulfonic acid is sourced from PubChem (CID 87402373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).