4-(trifluoromethylsulfonyloxy)cyclohex-3-ene-1-carboxylate

C8H8F3O5S- — CID 22711419

IUPAC4-(trifluoromethylsulfonyloxy)cyclohex-3-ene-1-carboxylate
SMILESO=C([O-])C1CC=C(OS(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C8H9F3O5S/c9-8(10,11)17(14,15)16-6-3-1-5(2-4-6)7(12)13/h3,5H,1-2,4H2,(H,12,13)/p-1
InChIKeyREYMMBOQVSWMEI-UHFFFAOYSA-M
MW273.21 g/mol
LogP0.29
Rot. Bonds3

About 4-(trifluoromethylsulfonyloxy)cyclohex-3-ene-1-carboxylate

4-(trifluoromethylsulfonyloxy)cyclohex-3-ene-1-carboxylate (PubChem CID 22711419) has the molecular formula C8H8F3O5S- and a molecular weight of 273.21 g/mol. Its IUPAC name is 4-(trifluoromethylsulfonyloxy)cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Name4-(trifluoromethylsulfonyloxy)cyclohex-3-ene-1-carboxylate
PubChem CID22711419
Molecular FormulaC8H8F3O5S-
Molecular Weight273.21 g/mol
Exact Mass273.01
IUPAC Name4-(trifluoromethylsulfonyloxy)cyclohex-3-ene-1-carboxylate
SMILESO=C([O-])C1CC=C(OS(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C8H9F3O5S/c9-8(10,11)17(14,15)16-6-3-1-5(2-4-6)7(12)13/h3,5H,1-2,4H2,(H,12,13)/p-1
InChIKeyREYMMBOQVSWMEI-UHFFFAOYSA-M
XLogP0.29
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.21
LogP ≤ 50.29
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 4-(trifluoromethylsulfonyloxy)cyclohex-3-ene-1-carboxylate?
The IUPAC name of 4-(trifluoromethylsulfonyloxy)cyclohex-3-ene-1-carboxylate (CID 22711419) is 4-(trifluoromethylsulfonyloxy)cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for 4-(trifluoromethylsulfonyloxy)cyclohex-3-ene-1-carboxylate?
The canonical SMILES for 4-(trifluoromethylsulfonyloxy)cyclohex-3-ene-1-carboxylate is O=C([O-])C1CC=C(OS(=O)(=O)C(F)(F)F)CC1.
What is the InChIKey of 4-(trifluoromethylsulfonyloxy)cyclohex-3-ene-1-carboxylate?
The InChIKey is REYMMBOQVSWMEI-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H9F3O5S/c9-8(10,11)17(14,15)16-6-3-1-5(2-4-6)7(12)13/h3,5H,1-2,4H2,(H,12,13)/p-1.
What are the key properties of 4-(trifluoromethylsulfonyloxy)cyclohex-3-ene-1-carboxylate?
4-(trifluoromethylsulfonyloxy)cyclohex-3-ene-1-carboxylate has a molecular weight of 273.21 g/mol, XLogP of 0.29, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(trifluoromethylsulfonyloxy)cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 22711419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).