2-[2-[2-[[4-(trifluoromethylsulfonyloxymethyl)phenoxy]methoxy]ethoxy]ethoxy]ethyl 4-ethylbenzoate

C24H29F3O9S — CID 59116286

IUPAC2-[2-[2-[[4-(trifluoromethylsulfonyloxymethyl)phenoxy]methoxy]ethoxy]ethoxy]ethyl 4-ethylbenzoate
SMILESCCc1ccc(C(=O)OCCOCCOCCOCOc2ccc(COS(=O)(=O)C(F)(F)F)cc2)cc1
InChIInChI=1S/C24H29F3O9S/c1-2-19-3-7-21(8-4-19)23(28)34-16-15-32-12-11-31-13-14-33-18-35-22-9-5-20(6-10-22)17-36-37(29,30)24(25,26)27/h3-10H,2,11-18H2,1H3
InChIKeyMWVQHPABUNYREV-UHFFFAOYSA-N
MW550.55 g/mol
LogP3.86
Rot. Bonds17

About 2-[2-[2-[[4-(trifluoromethylsulfonyloxymethyl)phenoxy]methoxy]ethoxy]ethoxy]ethyl 4-ethylbenzoate

2-[2-[2-[[4-(trifluoromethylsulfonyloxymethyl)phenoxy]methoxy]ethoxy]ethoxy]ethyl 4-ethylbenzoate (PubChem CID 59116286) has the molecular formula C24H29F3O9S and a molecular weight of 550.55 g/mol. Its IUPAC name is 2-[2-[2-[[4-(trifluoromethylsulfonyloxymethyl)phenoxy]methoxy]ethoxy]ethoxy]ethyl 4-ethylbenzoate.

Molecular Properties

Compound Name2-[2-[2-[[4-(trifluoromethylsulfonyloxymethyl)phenoxy]methoxy]ethoxy]ethoxy]ethyl 4-ethylbenzoate
PubChem CID59116286
Molecular FormulaC24H29F3O9S
Molecular Weight550.55 g/mol
Exact Mass550.15
IUPAC Name2-[2-[2-[[4-(trifluoromethylsulfonyloxymethyl)phenoxy]methoxy]ethoxy]ethoxy]ethyl 4-ethylbenzoate
SMILESCCc1ccc(C(=O)OCCOCCOCCOCOc2ccc(COS(=O)(=O)C(F)(F)F)cc2)cc1
InChIInChI=1S/C24H29F3O9S/c1-2-19-3-7-21(8-4-19)23(28)34-16-15-32-12-11-31-13-14-33-18-35-22-9-5-20(6-10-22)17-36-37(29,30)24(25,26)27/h3-10H,2,11-18H2,1H3
InChIKeyMWVQHPABUNYREV-UHFFFAOYSA-N
XLogP3.86
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.55
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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 2-[2-[2-[[4-(trifluoromethylsulfonyloxymethyl)phenoxy]methoxy]ethoxy]ethoxy]ethyl 4-ethylbenzoate?
The IUPAC name of 2-[2-[2-[[4-(trifluoromethylsulfonyloxymethyl)phenoxy]methoxy]ethoxy]ethoxy]ethyl 4-ethylbenzoate (CID 59116286) is 2-[2-[2-[[4-(trifluoromethylsulfonyloxymethyl)phenoxy]methoxy]ethoxy]ethoxy]ethyl 4-ethylbenzoate.
What is the SMILES notation for 2-[2-[2-[[4-(trifluoromethylsulfonyloxymethyl)phenoxy]methoxy]ethoxy]ethoxy]ethyl 4-ethylbenzoate?
The canonical SMILES for 2-[2-[2-[[4-(trifluoromethylsulfonyloxymethyl)phenoxy]methoxy]ethoxy]ethoxy]ethyl 4-ethylbenzoate is CCc1ccc(C(=O)OCCOCCOCCOCOc2ccc(COS(=O)(=O)C(F)(F)F)cc2)cc1.
What is the InChIKey of 2-[2-[2-[[4-(trifluoromethylsulfonyloxymethyl)phenoxy]methoxy]ethoxy]ethoxy]ethyl 4-ethylbenzoate?
The InChIKey is MWVQHPABUNYREV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F3O9S/c1-2-19-3-7-21(8-4-19)23(28)34-16-15-32-12-11-31-13-14-33-18-35-22-9-5-20(6-10-22)17-36-37(29,30)24(25,26)27/h3-10H,2,11-18H2,1H3.
What are the key properties of 2-[2-[2-[[4-(trifluoromethylsulfonyloxymethyl)phenoxy]methoxy]ethoxy]ethoxy]ethyl 4-ethylbenzoate?
2-[2-[2-[[4-(trifluoromethylsulfonyloxymethyl)phenoxy]methoxy]ethoxy]ethoxy]ethyl 4-ethylbenzoate has a molecular weight of 550.55 g/mol, XLogP of 3.86, 17 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[[4-(trifluoromethylsulfonyloxymethyl)phenoxy]methoxy]ethoxy]ethoxy]ethyl 4-ethylbenzoate is sourced from PubChem (CID 59116286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).