(2,3,3,4,4,5,5,6-octafluoro-8-tricyclo[5.2.1.02,6]decanyl) butane-2-sulfonate

C14H16F8O3S — CID 20811133

IUPAC(2,3,3,4,4,5,5,6-octafluoro-8-tricyclo[5.2.1.02,6]decanyl) butane-2-sulfonate
SMILESCCC(C)S(=O)(=O)OC1CC2CC1C1(F)C(F)(F)C(F)(F)C(F)(F)C21F
InChIInChI=1S/C14H16F8O3S/c1-3-6(2)26(23,24)25-9-5-7-4-8(9)11(16)10(7,15)12(17,18)14(21,22)13(11,19)20/h6-9H,3-5H2,1-2H3
InChIKeyIHFKOEQTXZOIHO-UHFFFAOYSA-N
MW416.33 g/mol
LogP3.88
Rot. Bonds4

About (2,3,3,4,4,5,5,6-octafluoro-8-tricyclo[5.2.1.02,6]decanyl) butane-2-sulfonate

(2,3,3,4,4,5,5,6-octafluoro-8-tricyclo[5.2.1.02,6]decanyl) butane-2-sulfonate (PubChem CID 20811133) has the molecular formula C14H16F8O3S and a molecular weight of 416.33 g/mol. Its IUPAC name is (2,3,3,4,4,5,5,6-octafluoro-8-tricyclo[5.2.1.02,6]decanyl) butane-2-sulfonate.

Molecular Properties

Compound Name(2,3,3,4,4,5,5,6-octafluoro-8-tricyclo[5.2.1.02,6]decanyl) butane-2-sulfonate
PubChem CID20811133
Molecular FormulaC14H16F8O3S
Molecular Weight416.33 g/mol
Exact Mass416.07
IUPAC Name(2,3,3,4,4,5,5,6-octafluoro-8-tricyclo[5.2.1.02,6]decanyl) butane-2-sulfonate
SMILESCCC(C)S(=O)(=O)OC1CC2CC1C1(F)C(F)(F)C(F)(F)C(F)(F)C21F
InChIInChI=1S/C14H16F8O3S/c1-3-6(2)26(23,24)25-9-5-7-4-8(9)11(16)10(7,15)12(17,18)14(21,22)13(11,19)20/h6-9H,3-5H2,1-2H3
InChIKeyIHFKOEQTXZOIHO-UHFFFAOYSA-N
XLogP3.88
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.33
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze (2,3,3,4,4,5,5,6-octafluoro-8-tricyclo[5.2.1.02,6]decanyl) butane-2-sulfonate with MolForge

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Launch Full Analysis

Related Compounds

(2,3,3,4,4,5,5,6,6,7-Decafluoro-9-tricyclo[6.2.1.02,7]undecanyl) butane-2-sulfonate
CID 20811134
(2,3,3,4,4,5,5,6-Octafluoro-8-tricyclo[5.2.1.02,6]decanyl) ethenesulfonate
CID 20811136
[5-(1,1,2,2-Tetrafluoroethyl)-2-bicyclo[2.2.1]heptanyl] methanesulfonate
CID 58435996
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-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
[2-(Trifluoromethyl)-2-bicyclo[2.2.1]heptanyl] butane-2-sulfonate
CID 58719211
1,1,2,2-Tetrafluoro-2-(5-hexylsulfonyloxy-2-bicyclo[2.2.1]heptanyl)ethanesulfonic acid
CID 87402373
1,1,2,2-Tetrafluoro-2-(5-propan-2-ylsulfonyloxy-2-bicyclo[2.2.1]heptanyl)ethanesulfonic acid
CID 87402540
1,1,2,2-Tetrafluoro-2-(6-hexylsulfonyloxy-2-bicyclo[2.2.1]heptanyl)ethanesulfonic acid
CID 87402548
1,1,2,2-Tetrafluoro-2-(6-propan-2-ylsulfonyloxy-2-bicyclo[2.2.1]heptanyl)ethanesulfonic acid
CID 87402846
2-(5-Butoxy-2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonic acid
CID 88902182

Frequently Asked Questions

What is the IUPAC name of (2,3,3,4,4,5,5,6-octafluoro-8-tricyclo[5.2.1.02,6]decanyl) butane-2-sulfonate?
The IUPAC name of (2,3,3,4,4,5,5,6-octafluoro-8-tricyclo[5.2.1.02,6]decanyl) butane-2-sulfonate (CID 20811133) is (2,3,3,4,4,5,5,6-octafluoro-8-tricyclo[5.2.1.02,6]decanyl) butane-2-sulfonate.
What is the SMILES notation for (2,3,3,4,4,5,5,6-octafluoro-8-tricyclo[5.2.1.02,6]decanyl) butane-2-sulfonate?
The canonical SMILES for (2,3,3,4,4,5,5,6-octafluoro-8-tricyclo[5.2.1.02,6]decanyl) butane-2-sulfonate is CCC(C)S(=O)(=O)OC1CC2CC1C1(F)C(F)(F)C(F)(F)C(F)(F)C21F.
What is the InChIKey of (2,3,3,4,4,5,5,6-octafluoro-8-tricyclo[5.2.1.02,6]decanyl) butane-2-sulfonate?
The InChIKey is IHFKOEQTXZOIHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F8O3S/c1-3-6(2)26(23,24)25-9-5-7-4-8(9)11(16)10(7,15)12(17,18)14(21,22)13(11,19)20/h6-9H,3-5H2,1-2H3.
What are the key properties of (2,3,3,4,4,5,5,6-octafluoro-8-tricyclo[5.2.1.02,6]decanyl) butane-2-sulfonate?
(2,3,3,4,4,5,5,6-octafluoro-8-tricyclo[5.2.1.02,6]decanyl) butane-2-sulfonate has a molecular weight of 416.33 g/mol, XLogP of 3.88, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,3,4,4,5,5,6-octafluoro-8-tricyclo[5.2.1.02,6]decanyl) butane-2-sulfonate is sourced from PubChem (CID 20811133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).