[1-phenylmethoxycarbonyl-4-(trifluoromethylsulfonyloxy)cyclohex-3-en-1-yl]methyl benzoate

C23H21F3O7S — CID 130300260

IUPAC[1-phenylmethoxycarbonyl-4-(trifluoromethylsulfonyloxy)cyclohex-3-en-1-yl]methyl benzoate
SMILESO=C(OCC1(C(=O)OCc2ccccc2)CC=C(OS(=O)(=O)C(F)(F)F)CC1)c1ccccc1
InChIInChI=1S/C23H21F3O7S/c24-23(25,26)34(29,30)33-19-11-13-22(14-12-19,16-32-20(27)18-9-5-2-6-10-18)21(28)31-15-17-7-3-1-4-8-17/h1-11H,12-16H2
InChIKeyDEJKGGUKLAASCU-UHFFFAOYSA-N
MW498.48 g/mol
LogP4.51
Rot. Bonds8

About [1-phenylmethoxycarbonyl-4-(trifluoromethylsulfonyloxy)cyclohex-3-en-1-yl]methyl benzoate

[1-phenylmethoxycarbonyl-4-(trifluoromethylsulfonyloxy)cyclohex-3-en-1-yl]methyl benzoate (PubChem CID 130300260) has the molecular formula C23H21F3O7S and a molecular weight of 498.48 g/mol. Its IUPAC name is [1-phenylmethoxycarbonyl-4-(trifluoromethylsulfonyloxy)cyclohex-3-en-1-yl]methyl benzoate.

Molecular Properties

Compound Name[1-phenylmethoxycarbonyl-4-(trifluoromethylsulfonyloxy)cyclohex-3-en-1-yl]methyl benzoate
PubChem CID130300260
Molecular FormulaC23H21F3O7S
Molecular Weight498.48 g/mol
Exact Mass498.10
IUPAC Name[1-phenylmethoxycarbonyl-4-(trifluoromethylsulfonyloxy)cyclohex-3-en-1-yl]methyl benzoate
SMILESO=C(OCC1(C(=O)OCc2ccccc2)CC=C(OS(=O)(=O)C(F)(F)F)CC1)c1ccccc1
InChIInChI=1S/C23H21F3O7S/c24-23(25,26)34(29,30)33-19-11-13-22(14-12-19,16-32-20(27)18-9-5-2-6-10-18)21(28)31-15-17-7-3-1-4-8-17/h1-11H,12-16H2
InChIKeyDEJKGGUKLAASCU-UHFFFAOYSA-N
XLogP4.51
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.48
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 [1-phenylmethoxycarbonyl-4-(trifluoromethylsulfonyloxy)cyclohex-3-en-1-yl]methyl benzoate?
The IUPAC name of [1-phenylmethoxycarbonyl-4-(trifluoromethylsulfonyloxy)cyclohex-3-en-1-yl]methyl benzoate (CID 130300260) is [1-phenylmethoxycarbonyl-4-(trifluoromethylsulfonyloxy)cyclohex-3-en-1-yl]methyl benzoate.
What is the SMILES notation for [1-phenylmethoxycarbonyl-4-(trifluoromethylsulfonyloxy)cyclohex-3-en-1-yl]methyl benzoate?
The canonical SMILES for [1-phenylmethoxycarbonyl-4-(trifluoromethylsulfonyloxy)cyclohex-3-en-1-yl]methyl benzoate is O=C(OCC1(C(=O)OCc2ccccc2)CC=C(OS(=O)(=O)C(F)(F)F)CC1)c1ccccc1.
What is the InChIKey of [1-phenylmethoxycarbonyl-4-(trifluoromethylsulfonyloxy)cyclohex-3-en-1-yl]methyl benzoate?
The InChIKey is DEJKGGUKLAASCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3O7S/c24-23(25,26)34(29,30)33-19-11-13-22(14-12-19,16-32-20(27)18-9-5-2-6-10-18)21(28)31-15-17-7-3-1-4-8-17/h1-11H,12-16H2.
What are the key properties of [1-phenylmethoxycarbonyl-4-(trifluoromethylsulfonyloxy)cyclohex-3-en-1-yl]methyl benzoate?
[1-phenylmethoxycarbonyl-4-(trifluoromethylsulfonyloxy)cyclohex-3-en-1-yl]methyl benzoate has a molecular weight of 498.48 g/mol, XLogP of 4.51, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-phenylmethoxycarbonyl-4-(trifluoromethylsulfonyloxy)cyclohex-3-en-1-yl]methyl benzoate is sourced from PubChem (CID 130300260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).