[(2R,3R,5S,6S)-2,3,4,5,6-pentafluorocyclohexyl] trifluoromethanesulfonate

C7H6F8O3S — CID 91663987

IUPAC[(2R,3R,5S,6S)-2,3,4,5,6-pentafluorocyclohexyl] trifluoromethanesulfonate
SMILESO=S(=O)(OC1[C@@H](F)[C@@H](F)C(F)[C@@H](F)[C@H]1F)C(F)(F)F
InChIInChI=1S/C7H6F8O3S/c8-1-2(9)4(11)6(5(12)3(1)10)18-19(16,17)7(13,14)15/h1-6H/t1?,2-,3+,4-,5+,6?
InChIKeyUOQSANYUXOHOFI-GQXJQEMDSA-N
MW322.17 g/mol
LogP1.93
Rot. Bonds2

About [(2R,3R,5S,6S)-2,3,4,5,6-pentafluorocyclohexyl] trifluoromethanesulfonate

[(2R,3R,5S,6S)-2,3,4,5,6-pentafluorocyclohexyl] trifluoromethanesulfonate (PubChem CID 91663987) has the molecular formula C7H6F8O3S and a molecular weight of 322.17 g/mol. Its IUPAC name is [(2R,3R,5S,6S)-2,3,4,5,6-pentafluorocyclohexyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(2R,3R,5S,6S)-2,3,4,5,6-pentafluorocyclohexyl] trifluoromethanesulfonate
PubChem CID91663987
Molecular FormulaC7H6F8O3S
Molecular Weight322.17 g/mol
Exact Mass321.99
IUPAC Name[(2R,3R,5S,6S)-2,3,4,5,6-pentafluorocyclohexyl] trifluoromethanesulfonate
SMILESO=S(=O)(OC1[C@@H](F)[C@@H](F)C(F)[C@@H](F)[C@H]1F)C(F)(F)F
InChIInChI=1S/C7H6F8O3S/c8-1-2(9)4(11)6(5(12)3(1)10)18-19(16,17)7(13,14)15/h1-6H/t1?,2-,3+,4-,5+,6?
InChIKeyUOQSANYUXOHOFI-GQXJQEMDSA-N
XLogP1.93
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.17
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 [(2R,3R,5S,6S)-2,3,4,5,6-pentafluorocyclohexyl] trifluoromethanesulfonate?
The IUPAC name of [(2R,3R,5S,6S)-2,3,4,5,6-pentafluorocyclohexyl] trifluoromethanesulfonate (CID 91663987) is [(2R,3R,5S,6S)-2,3,4,5,6-pentafluorocyclohexyl] trifluoromethanesulfonate.
What is the SMILES notation for [(2R,3R,5S,6S)-2,3,4,5,6-pentafluorocyclohexyl] trifluoromethanesulfonate?
The canonical SMILES for [(2R,3R,5S,6S)-2,3,4,5,6-pentafluorocyclohexyl] trifluoromethanesulfonate is O=S(=O)(OC1[C@@H](F)[C@@H](F)C(F)[C@@H](F)[C@H]1F)C(F)(F)F.
What is the InChIKey of [(2R,3R,5S,6S)-2,3,4,5,6-pentafluorocyclohexyl] trifluoromethanesulfonate?
The InChIKey is UOQSANYUXOHOFI-GQXJQEMDSA-N. The full InChI is InChI=1S/C7H6F8O3S/c8-1-2(9)4(11)6(5(12)3(1)10)18-19(16,17)7(13,14)15/h1-6H/t1?,2-,3+,4-,5+,6?.
What are the key properties of [(2R,3R,5S,6S)-2,3,4,5,6-pentafluorocyclohexyl] trifluoromethanesulfonate?
[(2R,3R,5S,6S)-2,3,4,5,6-pentafluorocyclohexyl] trifluoromethanesulfonate has a molecular weight of 322.17 g/mol, XLogP of 1.93, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,5S,6S)-2,3,4,5,6-pentafluorocyclohexyl] trifluoromethanesulfonate is sourced from PubChem (CID 91663987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).