[4-(4,4-difluorocyclohexyl)phenyl] trifluoromethanesulfonate

C13H13F5O3S — CID 11057048

IUPAC[4-(4,4-difluorocyclohexyl)phenyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc(C2CCC(F)(F)CC2)cc1)C(F)(F)F
InChIInChI=1S/C13H13F5O3S/c14-12(15)7-5-10(6-8-12)9-1-3-11(4-2-9)21-22(19,20)13(16,17)18/h1-4,10H,5-8H2
InChIKeyLXRYVTQVVXLCFI-UHFFFAOYSA-N
MW344.30 g/mol
LogP4.21
Rot. Bonds3

About [4-(4,4-difluorocyclohexyl)phenyl] trifluoromethanesulfonate

[4-(4,4-difluorocyclohexyl)phenyl] trifluoromethanesulfonate (PubChem CID 11057048) has the molecular formula C13H13F5O3S and a molecular weight of 344.30 g/mol. Its IUPAC name is [4-(4,4-difluorocyclohexyl)phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-(4,4-difluorocyclohexyl)phenyl] trifluoromethanesulfonate
PubChem CID11057048
Molecular FormulaC13H13F5O3S
Molecular Weight344.30 g/mol
Exact Mass344.05
IUPAC Name[4-(4,4-difluorocyclohexyl)phenyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc(C2CCC(F)(F)CC2)cc1)C(F)(F)F
InChIInChI=1S/C13H13F5O3S/c14-12(15)7-5-10(6-8-12)9-1-3-11(4-2-9)21-22(19,20)13(16,17)18/h1-4,10H,5-8H2
InChIKeyLXRYVTQVVXLCFI-UHFFFAOYSA-N
XLogP4.21
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.30
LogP ≤ 54.21
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 [4-(4,4-difluorocyclohexyl)phenyl] trifluoromethanesulfonate?
The IUPAC name of [4-(4,4-difluorocyclohexyl)phenyl] trifluoromethanesulfonate (CID 11057048) is [4-(4,4-difluorocyclohexyl)phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [4-(4,4-difluorocyclohexyl)phenyl] trifluoromethanesulfonate?
The canonical SMILES for [4-(4,4-difluorocyclohexyl)phenyl] trifluoromethanesulfonate is O=S(=O)(Oc1ccc(C2CCC(F)(F)CC2)cc1)C(F)(F)F.
What is the InChIKey of [4-(4,4-difluorocyclohexyl)phenyl] trifluoromethanesulfonate?
The InChIKey is LXRYVTQVVXLCFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F5O3S/c14-12(15)7-5-10(6-8-12)9-1-3-11(4-2-9)21-22(19,20)13(16,17)18/h1-4,10H,5-8H2.
What are the key properties of [4-(4,4-difluorocyclohexyl)phenyl] trifluoromethanesulfonate?
[4-(4,4-difluorocyclohexyl)phenyl] trifluoromethanesulfonate has a molecular weight of 344.30 g/mol, XLogP of 4.21, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4,4-difluorocyclohexyl)phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 11057048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).