ethyl 4-(trifluoromethylsulfonyloxy)benzoate

C10H9F3O5S — CID 11120057

IUPACethyl 4-(trifluoromethylsulfonyloxy)benzoate
SMILESCCOC(=O)c1ccc(OS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C10H9F3O5S/c1-2-17-9(14)7-3-5-8(6-4-7)18-19(15,16)10(11,12)13/h3-6H,2H2,1H3
InChIKeyIMOXRQSICNVOFP-UHFFFAOYSA-N
MW298.24 g/mol
LogP2.09
Rot. Bonds4

About ethyl 4-(trifluoromethylsulfonyloxy)benzoate

ethyl 4-(trifluoromethylsulfonyloxy)benzoate (PubChem CID 11120057) has the molecular formula C10H9F3O5S and a molecular weight of 298.24 g/mol. Its IUPAC name is ethyl 4-(trifluoromethylsulfonyloxy)benzoate.

Molecular Properties

Compound Nameethyl 4-(trifluoromethylsulfonyloxy)benzoate
PubChem CID11120057
Molecular FormulaC10H9F3O5S
Molecular Weight298.24 g/mol
Exact Mass298.01
IUPAC Nameethyl 4-(trifluoromethylsulfonyloxy)benzoate
SMILESCCOC(=O)c1ccc(OS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C10H9F3O5S/c1-2-17-9(14)7-3-5-8(6-4-7)18-19(15,16)10(11,12)13/h3-6H,2H2,1H3
InChIKeyIMOXRQSICNVOFP-UHFFFAOYSA-N
XLogP2.09
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.24
LogP ≤ 52.09
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

Methylparaben
CID 7456
Propylparaben
CID 7175
Butylparaben
CID 7184
Ethylparaben
CID 8434
Heptyl p-hydroxybenzoate
CID 14138
Methyl anisate
CID 8499
Ethyl anisate
CID 60979
Isopropylparaben
CID 20161
Octylparaben
CID 14642
Methylparaben Sodium
CID 23663626
Isobutylparaben
CID 20240
Pentyl 4-hydroxybenzoate
CID 23019

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(trifluoromethylsulfonyloxy)benzoate?
The IUPAC name of ethyl 4-(trifluoromethylsulfonyloxy)benzoate (CID 11120057) is ethyl 4-(trifluoromethylsulfonyloxy)benzoate.
What is the SMILES notation for ethyl 4-(trifluoromethylsulfonyloxy)benzoate?
The canonical SMILES for ethyl 4-(trifluoromethylsulfonyloxy)benzoate is CCOC(=O)c1ccc(OS(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of ethyl 4-(trifluoromethylsulfonyloxy)benzoate?
The InChIKey is IMOXRQSICNVOFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3O5S/c1-2-17-9(14)7-3-5-8(6-4-7)18-19(15,16)10(11,12)13/h3-6H,2H2,1H3.
What are the key properties of ethyl 4-(trifluoromethylsulfonyloxy)benzoate?
ethyl 4-(trifluoromethylsulfonyloxy)benzoate has a molecular weight of 298.24 g/mol, XLogP of 2.09, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(trifluoromethylsulfonyloxy)benzoate is sourced from PubChem (CID 11120057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).