methyl 3-[[4-(benzylsulfonyloxymethyl)-2-oxabicyclo[2.2.2]octan-1-yl]methoxy]-5-(trifluoromethyl)benzoate

C25H27F3O7S — CID 154630539

IUPACmethyl 3-[[4-(benzylsulfonyloxymethyl)-2-oxabicyclo[2.2.2]octan-1-yl]methoxy]-5-(trifluoromethyl)benzoate
SMILESCOC(=O)c1cc(OCC23CCC(COS(=O)(=O)Cc4ccccc4)(CC2)CO3)cc(C(F)(F)F)c1
InChIInChI=1S/C25H27F3O7S/c1-32-22(29)19-11-20(25(26,27)28)13-21(12-19)33-17-24-9-7-23(8-10-24,15-34-24)16-35-36(30,31)14-18-5-3-2-4-6-18/h2-6,11-13H,7-10,14-17H2,1H3
InChIKeyCTTOIMCCVPUWTE-UHFFFAOYSA-N
MW528.55 g/mol
LogP4.75
Rot. Bonds9

About methyl 3-[[4-(benzylsulfonyloxymethyl)-2-oxabicyclo[2.2.2]octan-1-yl]methoxy]-5-(trifluoromethyl)benzoate

methyl 3-[[4-(benzylsulfonyloxymethyl)-2-oxabicyclo[2.2.2]octan-1-yl]methoxy]-5-(trifluoromethyl)benzoate (PubChem CID 154630539) has the molecular formula C25H27F3O7S and a molecular weight of 528.55 g/mol. Its IUPAC name is methyl 3-[[4-(benzylsulfonyloxymethyl)-2-oxabicyclo[2.2.2]octan-1-yl]methoxy]-5-(trifluoromethyl)benzoate.

Molecular Properties

Compound Namemethyl 3-[[4-(benzylsulfonyloxymethyl)-2-oxabicyclo[2.2.2]octan-1-yl]methoxy]-5-(trifluoromethyl)benzoate
PubChem CID154630539
Molecular FormulaC25H27F3O7S
Molecular Weight528.55 g/mol
Exact Mass528.14
IUPAC Namemethyl 3-[[4-(benzylsulfonyloxymethyl)-2-oxabicyclo[2.2.2]octan-1-yl]methoxy]-5-(trifluoromethyl)benzoate
SMILESCOC(=O)c1cc(OCC23CCC(COS(=O)(=O)Cc4ccccc4)(CC2)CO3)cc(C(F)(F)F)c1
InChIInChI=1S/C25H27F3O7S/c1-32-22(29)19-11-20(25(26,27)28)13-21(12-19)33-17-24-9-7-23(8-10-24,15-34-24)16-35-36(30,31)14-18-5-3-2-4-6-18/h2-6,11-13H,7-10,14-17H2,1H3
InChIKeyCTTOIMCCVPUWTE-UHFFFAOYSA-N
XLogP4.75
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.55
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-(benzylsulfonyloxymethyl)-2-oxabicyclo[2.2.2]octan-1-yl]methoxy]-5-(trifluoromethyl)benzoate?
The IUPAC name of methyl 3-[[4-(benzylsulfonyloxymethyl)-2-oxabicyclo[2.2.2]octan-1-yl]methoxy]-5-(trifluoromethyl)benzoate (CID 154630539) is methyl 3-[[4-(benzylsulfonyloxymethyl)-2-oxabicyclo[2.2.2]octan-1-yl]methoxy]-5-(trifluoromethyl)benzoate.
What is the SMILES notation for methyl 3-[[4-(benzylsulfonyloxymethyl)-2-oxabicyclo[2.2.2]octan-1-yl]methoxy]-5-(trifluoromethyl)benzoate?
The canonical SMILES for methyl 3-[[4-(benzylsulfonyloxymethyl)-2-oxabicyclo[2.2.2]octan-1-yl]methoxy]-5-(trifluoromethyl)benzoate is COC(=O)c1cc(OCC23CCC(COS(=O)(=O)Cc4ccccc4)(CC2)CO3)cc(C(F)(F)F)c1.
What is the InChIKey of methyl 3-[[4-(benzylsulfonyloxymethyl)-2-oxabicyclo[2.2.2]octan-1-yl]methoxy]-5-(trifluoromethyl)benzoate?
The InChIKey is CTTOIMCCVPUWTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3O7S/c1-32-22(29)19-11-20(25(26,27)28)13-21(12-19)33-17-24-9-7-23(8-10-24,15-34-24)16-35-36(30,31)14-18-5-3-2-4-6-18/h2-6,11-13H,7-10,14-17H2,1H3.
What are the key properties of methyl 3-[[4-(benzylsulfonyloxymethyl)-2-oxabicyclo[2.2.2]octan-1-yl]methoxy]-5-(trifluoromethyl)benzoate?
methyl 3-[[4-(benzylsulfonyloxymethyl)-2-oxabicyclo[2.2.2]octan-1-yl]methoxy]-5-(trifluoromethyl)benzoate has a molecular weight of 528.55 g/mol, XLogP of 4.75, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-(benzylsulfonyloxymethyl)-2-oxabicyclo[2.2.2]octan-1-yl]methoxy]-5-(trifluoromethyl)benzoate is sourced from PubChem (CID 154630539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).