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

C9H11F3O5S — CID 98051604

IUPACmethyl (1R)-4-(trifluoromethylsulfonyloxy)cyclohex-3-ene-1-carboxylate
SMILESCOC(=O)[C@H]1CC=C(OS(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C9H11F3O5S/c1-16-8(13)6-2-4-7(5-3-6)17-18(14,15)9(10,11)12/h4,6H,2-3,5H2,1H3/t6-/m0/s1
InChIKeyOWGASBOFFHCLOP-LURJTMIESA-N
MW288.24 g/mol
LogP1.71
Rot. Bonds3

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

methyl (1R)-4-(trifluoromethylsulfonyloxy)cyclohex-3-ene-1-carboxylate (PubChem CID 98051604) has the molecular formula C9H11F3O5S and a molecular weight of 288.24 g/mol. Its IUPAC name is methyl (1R)-4-(trifluoromethylsulfonyloxy)cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R)-4-(trifluoromethylsulfonyloxy)cyclohex-3-ene-1-carboxylate
PubChem CID98051604
Molecular FormulaC9H11F3O5S
Molecular Weight288.24 g/mol
Exact Mass288.03
IUPAC Namemethyl (1R)-4-(trifluoromethylsulfonyloxy)cyclohex-3-ene-1-carboxylate
SMILESCOC(=O)[C@H]1CC=C(OS(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C9H11F3O5S/c1-16-8(13)6-2-4-7(5-3-6)17-18(14,15)9(10,11)12/h4,6H,2-3,5H2,1H3/t6-/m0/s1
InChIKeyOWGASBOFFHCLOP-LURJTMIESA-N
XLogP1.71
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.24
LogP ≤ 51.71
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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Related Compounds

4-(trifluoromethylsulfonyloxy)cyclohex-3-ene-1-carboxylate
CID 22711419
methyl 4-fluorocyclohex-3-ene-1-carboxylate
CID 14365666
(4-methylsulfonylcyclohexen-1-yl) trifluoromethanesulfonate
CID 86611437
[4-(2-oxobutyl)cyclohexen-1-yl] trifluoromethanesulfonate
CID 88961431
(5-methyl(213C)cyclohepten-1-yl) trifluoromethanesulfonate
CID 11807395
[(5S)-5-methyl(113C)cyclohepten-1-yl] trifluoromethanesulfonate
CID 10912224
[4-[[(Z)-but-2-en-2-yl]oxycarbonylamino]cyclohexen-1-yl] trifluoromethanesulfonate
CID 89065816
[4-(ethoxymethyl)cyclohexen-1-yl] trifluoromethanesulfonate
CID 131998433
1-O-tert-butyl 2-O-methyl 5-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1,2-dicarboxylate
CID 118235782
lithium;methane;4-methylcyclohex-3-ene-1-carboxylic acid;methyl 4-methylcyclohex-3-ene-1-carboxylate;hydroxide
CID 167654030
4-(4,4-dimethylcyclohexyl)cyclohexan-1-one;[4-(4,4-dimethylcyclohexyl)cyclohexen-1-yl] trifluoromethanesulfonate
CID 158756842
4-cyclohexylcyclohexan-1-one;(4-cyclohexylcyclohexen-1-yl) trifluoromethanesulfonate
CID 158248742

Frequently Asked Questions

What is the IUPAC name of methyl (1R)-4-(trifluoromethylsulfonyloxy)cyclohex-3-ene-1-carboxylate?
The IUPAC name of methyl (1R)-4-(trifluoromethylsulfonyloxy)cyclohex-3-ene-1-carboxylate (CID 98051604) is methyl (1R)-4-(trifluoromethylsulfonyloxy)cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for methyl (1R)-4-(trifluoromethylsulfonyloxy)cyclohex-3-ene-1-carboxylate?
The canonical SMILES for methyl (1R)-4-(trifluoromethylsulfonyloxy)cyclohex-3-ene-1-carboxylate is COC(=O)[C@H]1CC=C(OS(=O)(=O)C(F)(F)F)CC1.
What is the InChIKey of methyl (1R)-4-(trifluoromethylsulfonyloxy)cyclohex-3-ene-1-carboxylate?
The InChIKey is OWGASBOFFHCLOP-LURJTMIESA-N. The full InChI is InChI=1S/C9H11F3O5S/c1-16-8(13)6-2-4-7(5-3-6)17-18(14,15)9(10,11)12/h4,6H,2-3,5H2,1H3/t6-/m0/s1.
What are the key properties of methyl (1R)-4-(trifluoromethylsulfonyloxy)cyclohex-3-ene-1-carboxylate?
methyl (1R)-4-(trifluoromethylsulfonyloxy)cyclohex-3-ene-1-carboxylate has a molecular weight of 288.24 g/mol, XLogP of 1.71, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R)-4-(trifluoromethylsulfonyloxy)cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 98051604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).