[2,2,3,3-tetrafluoro-4-(4-hydroxycyclohex-3-en-1-yl)-1-bicyclo[2.2.2]octanyl] trifluoromethanesulfonate

C15H17F7O4S — CID 88566608

IUPAC[2,2,3,3-tetrafluoro-4-(4-hydroxycyclohex-3-en-1-yl)-1-bicyclo[2.2.2]octanyl] trifluoromethanesulfonate
SMILESO=S(=O)(OC12CCC(C3CC=C(O)CC3)(CC1)C(F)(F)C2(F)F)C(F)(F)F
InChIInChI=1S/C15H17F7O4S/c16-13(17)11(9-1-3-10(23)4-2-9)5-7-12(8-6-11,14(13,18)19)26-27(24,25)15(20,21)22/h3,9,23H,1-2,4-8H2
InChIKeyYIBPMNXJGMVTPP-UHFFFAOYSA-N
MW426.35 g/mol
LogP4.68
Rot. Bonds3

About [2,2,3,3-tetrafluoro-4-(4-hydroxycyclohex-3-en-1-yl)-1-bicyclo[2.2.2]octanyl] trifluoromethanesulfonate

[2,2,3,3-tetrafluoro-4-(4-hydroxycyclohex-3-en-1-yl)-1-bicyclo[2.2.2]octanyl] trifluoromethanesulfonate (PubChem CID 88566608) has the molecular formula C15H17F7O4S and a molecular weight of 426.35 g/mol. Its IUPAC name is [2,2,3,3-tetrafluoro-4-(4-hydroxycyclohex-3-en-1-yl)-1-bicyclo[2.2.2]octanyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2,2,3,3-tetrafluoro-4-(4-hydroxycyclohex-3-en-1-yl)-1-bicyclo[2.2.2]octanyl] trifluoromethanesulfonate
PubChem CID88566608
Molecular FormulaC15H17F7O4S
Molecular Weight426.35 g/mol
Exact Mass426.07
IUPAC Name[2,2,3,3-tetrafluoro-4-(4-hydroxycyclohex-3-en-1-yl)-1-bicyclo[2.2.2]octanyl] trifluoromethanesulfonate
SMILESO=S(=O)(OC12CCC(C3CC=C(O)CC3)(CC1)C(F)(F)C2(F)F)C(F)(F)F
InChIInChI=1S/C15H17F7O4S/c16-13(17)11(9-1-3-10(23)4-2-9)5-7-12(8-6-11,14(13,18)19)26-27(24,25)15(20,21)22/h3,9,23H,1-2,4-8H2
InChIKeyYIBPMNXJGMVTPP-UHFFFAOYSA-N
XLogP4.68
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.35
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2,2,3,3-tetrafluoro-4-(4-hydroxycyclohex-3-en-1-yl)-1-bicyclo[2.2.2]octanyl] trifluoromethanesulfonate?
The IUPAC name of [2,2,3,3-tetrafluoro-4-(4-hydroxycyclohex-3-en-1-yl)-1-bicyclo[2.2.2]octanyl] trifluoromethanesulfonate (CID 88566608) is [2,2,3,3-tetrafluoro-4-(4-hydroxycyclohex-3-en-1-yl)-1-bicyclo[2.2.2]octanyl] trifluoromethanesulfonate.
What is the SMILES notation for [2,2,3,3-tetrafluoro-4-(4-hydroxycyclohex-3-en-1-yl)-1-bicyclo[2.2.2]octanyl] trifluoromethanesulfonate?
The canonical SMILES for [2,2,3,3-tetrafluoro-4-(4-hydroxycyclohex-3-en-1-yl)-1-bicyclo[2.2.2]octanyl] trifluoromethanesulfonate is O=S(=O)(OC12CCC(C3CC=C(O)CC3)(CC1)C(F)(F)C2(F)F)C(F)(F)F.
What is the InChIKey of [2,2,3,3-tetrafluoro-4-(4-hydroxycyclohex-3-en-1-yl)-1-bicyclo[2.2.2]octanyl] trifluoromethanesulfonate?
The InChIKey is YIBPMNXJGMVTPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F7O4S/c16-13(17)11(9-1-3-10(23)4-2-9)5-7-12(8-6-11,14(13,18)19)26-27(24,25)15(20,21)22/h3,9,23H,1-2,4-8H2.
What are the key properties of [2,2,3,3-tetrafluoro-4-(4-hydroxycyclohex-3-en-1-yl)-1-bicyclo[2.2.2]octanyl] trifluoromethanesulfonate?
[2,2,3,3-tetrafluoro-4-(4-hydroxycyclohex-3-en-1-yl)-1-bicyclo[2.2.2]octanyl] trifluoromethanesulfonate has a molecular weight of 426.35 g/mol, XLogP of 4.68, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2,3,3-tetrafluoro-4-(4-hydroxycyclohex-3-en-1-yl)-1-bicyclo[2.2.2]octanyl] trifluoromethanesulfonate is sourced from PubChem (CID 88566608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).