[(1R)-2,2-difluorocyclohexyl] trifluoromethanesulfonate

C7H9F5O3S — CID 87766433

IUPAC[(1R)-2,2-difluorocyclohexyl] trifluoromethanesulfonate
SMILESO=S(=O)(O[C@@H]1CCCCC1(F)F)C(F)(F)F
InChIInChI=1S/C7H9F5O3S/c8-6(9)4-2-1-3-5(6)15-16(13,14)7(10,11)12/h5H,1-4H2/t5-/m1/s1
InChIKeyRWZXZUXIJFVCQQ-RXMQYKEDSA-N
MW268.20 g/mol
LogP2.43
Rot. Bonds2

About [(1R)-2,2-difluorocyclohexyl] trifluoromethanesulfonate

[(1R)-2,2-difluorocyclohexyl] trifluoromethanesulfonate (PubChem CID 87766433) has the molecular formula C7H9F5O3S and a molecular weight of 268.20 g/mol. Its IUPAC name is [(1R)-2,2-difluorocyclohexyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(1R)-2,2-difluorocyclohexyl] trifluoromethanesulfonate
PubChem CID87766433
Molecular FormulaC7H9F5O3S
Molecular Weight268.20 g/mol
Exact Mass268.02
IUPAC Name[(1R)-2,2-difluorocyclohexyl] trifluoromethanesulfonate
SMILESO=S(=O)(O[C@@H]1CCCCC1(F)F)C(F)(F)F
InChIInChI=1S/C7H9F5O3S/c8-6(9)4-2-1-3-5(6)15-16(13,14)7(10,11)12/h5H,1-4H2/t5-/m1/s1
InChIKeyRWZXZUXIJFVCQQ-RXMQYKEDSA-N
XLogP2.43
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.20
LogP ≤ 52.43
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 [(1R)-2,2-difluorocyclohexyl] trifluoromethanesulfonate?
The IUPAC name of [(1R)-2,2-difluorocyclohexyl] trifluoromethanesulfonate (CID 87766433) is [(1R)-2,2-difluorocyclohexyl] trifluoromethanesulfonate.
What is the SMILES notation for [(1R)-2,2-difluorocyclohexyl] trifluoromethanesulfonate?
The canonical SMILES for [(1R)-2,2-difluorocyclohexyl] trifluoromethanesulfonate is O=S(=O)(O[C@@H]1CCCCC1(F)F)C(F)(F)F.
What is the InChIKey of [(1R)-2,2-difluorocyclohexyl] trifluoromethanesulfonate?
The InChIKey is RWZXZUXIJFVCQQ-RXMQYKEDSA-N. The full InChI is InChI=1S/C7H9F5O3S/c8-6(9)4-2-1-3-5(6)15-16(13,14)7(10,11)12/h5H,1-4H2/t5-/m1/s1.
What are the key properties of [(1R)-2,2-difluorocyclohexyl] trifluoromethanesulfonate?
[(1R)-2,2-difluorocyclohexyl] trifluoromethanesulfonate has a molecular weight of 268.20 g/mol, XLogP of 2.43, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2,2-difluorocyclohexyl] trifluoromethanesulfonate is sourced from PubChem (CID 87766433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).