cyclohexyl 4-(trifluoromethylsulfonyloxy)benzoate

C14H15F3O5S — CID 44518389

IUPACcyclohexyl 4-(trifluoromethylsulfonyloxy)benzoate
SMILESO=C(OC1CCCCC1)c1ccc(OS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C14H15F3O5S/c15-14(16,17)23(19,20)22-12-8-6-10(7-9-12)13(18)21-11-4-2-1-3-5-11/h6-9,11H,1-5H2
InChIKeyIMTGSFCQTMPBEY-UHFFFAOYSA-N
MW352.33 g/mol
LogP3.40
Rot. Bonds4

About cyclohexyl 4-(trifluoromethylsulfonyloxy)benzoate

cyclohexyl 4-(trifluoromethylsulfonyloxy)benzoate (PubChem CID 44518389) has the molecular formula C14H15F3O5S and a molecular weight of 352.33 g/mol. Its IUPAC name is cyclohexyl 4-(trifluoromethylsulfonyloxy)benzoate.

Molecular Properties

Compound Namecyclohexyl 4-(trifluoromethylsulfonyloxy)benzoate
PubChem CID44518389
Molecular FormulaC14H15F3O5S
Molecular Weight352.33 g/mol
Exact Mass352.06
IUPAC Namecyclohexyl 4-(trifluoromethylsulfonyloxy)benzoate
SMILESO=C(OC1CCCCC1)c1ccc(OS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C14H15F3O5S/c15-14(16,17)23(19,20)22-12-8-6-10(7-9-12)13(18)21-11-4-2-1-3-5-11/h6-9,11H,1-5H2
InChIKeyIMTGSFCQTMPBEY-UHFFFAOYSA-N
XLogP3.40
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.33
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 cyclohexyl 4-(trifluoromethylsulfonyloxy)benzoate?
The IUPAC name of cyclohexyl 4-(trifluoromethylsulfonyloxy)benzoate (CID 44518389) is cyclohexyl 4-(trifluoromethylsulfonyloxy)benzoate.
What is the SMILES notation for cyclohexyl 4-(trifluoromethylsulfonyloxy)benzoate?
The canonical SMILES for cyclohexyl 4-(trifluoromethylsulfonyloxy)benzoate is O=C(OC1CCCCC1)c1ccc(OS(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of cyclohexyl 4-(trifluoromethylsulfonyloxy)benzoate?
The InChIKey is IMTGSFCQTMPBEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3O5S/c15-14(16,17)23(19,20)22-12-8-6-10(7-9-12)13(18)21-11-4-2-1-3-5-11/h6-9,11H,1-5H2.
What are the key properties of cyclohexyl 4-(trifluoromethylsulfonyloxy)benzoate?
cyclohexyl 4-(trifluoromethylsulfonyloxy)benzoate has a molecular weight of 352.33 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 4-(trifluoromethylsulfonyloxy)benzoate is sourced from PubChem (CID 44518389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).