2-[3-[2-oxo-2-phenyl-1-(trifluoromethylsulfonyloxy)ethyl]phenoxy]ethyl prop-2-enoate

C20H17F3O7S — CID 59776110

IUPAC2-[3-[2-oxo-2-phenyl-1-(trifluoromethylsulfonyloxy)ethyl]phenoxy]ethyl prop-2-enoate
SMILESC=CC(=O)OCCOc1cccc(C(OS(=O)(=O)C(F)(F)F)C(=O)c2ccccc2)c1
InChIInChI=1S/C20H17F3O7S/c1-2-17(24)29-12-11-28-16-10-6-9-15(13-16)19(30-31(26,27)20(21,22)23)18(25)14-7-4-3-5-8-14/h2-10,13,19H,1,11-12H2
InChIKeyVVPBISKMQLCVQI-UHFFFAOYSA-N
MW458.41 g/mol
LogP3.58
Rot. Bonds10

About 2-[3-[2-oxo-2-phenyl-1-(trifluoromethylsulfonyloxy)ethyl]phenoxy]ethyl prop-2-enoate

2-[3-[2-oxo-2-phenyl-1-(trifluoromethylsulfonyloxy)ethyl]phenoxy]ethyl prop-2-enoate (PubChem CID 59776110) has the molecular formula C20H17F3O7S and a molecular weight of 458.41 g/mol. Its IUPAC name is 2-[3-[2-oxo-2-phenyl-1-(trifluoromethylsulfonyloxy)ethyl]phenoxy]ethyl prop-2-enoate.

Molecular Properties

Compound Name2-[3-[2-oxo-2-phenyl-1-(trifluoromethylsulfonyloxy)ethyl]phenoxy]ethyl prop-2-enoate
PubChem CID59776110
Molecular FormulaC20H17F3O7S
Molecular Weight458.41 g/mol
Exact Mass458.06
IUPAC Name2-[3-[2-oxo-2-phenyl-1-(trifluoromethylsulfonyloxy)ethyl]phenoxy]ethyl prop-2-enoate
SMILESC=CC(=O)OCCOc1cccc(C(OS(=O)(=O)C(F)(F)F)C(=O)c2ccccc2)c1
InChIInChI=1S/C20H17F3O7S/c1-2-17(24)29-12-11-28-16-10-6-9-15(13-16)19(30-31(26,27)20(21,22)23)18(25)14-7-4-3-5-8-14/h2-10,13,19H,1,11-12H2
InChIKeyVVPBISKMQLCVQI-UHFFFAOYSA-N
XLogP3.58
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.41
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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-[3-[2-oxo-2-phenyl-1-(trifluoromethylsulfonyloxy)ethyl]phenoxy]ethyl prop-2-enoate?
The IUPAC name of 2-[3-[2-oxo-2-phenyl-1-(trifluoromethylsulfonyloxy)ethyl]phenoxy]ethyl prop-2-enoate (CID 59776110) is 2-[3-[2-oxo-2-phenyl-1-(trifluoromethylsulfonyloxy)ethyl]phenoxy]ethyl prop-2-enoate.
What is the SMILES notation for 2-[3-[2-oxo-2-phenyl-1-(trifluoromethylsulfonyloxy)ethyl]phenoxy]ethyl prop-2-enoate?
The canonical SMILES for 2-[3-[2-oxo-2-phenyl-1-(trifluoromethylsulfonyloxy)ethyl]phenoxy]ethyl prop-2-enoate is C=CC(=O)OCCOc1cccc(C(OS(=O)(=O)C(F)(F)F)C(=O)c2ccccc2)c1.
What is the InChIKey of 2-[3-[2-oxo-2-phenyl-1-(trifluoromethylsulfonyloxy)ethyl]phenoxy]ethyl prop-2-enoate?
The InChIKey is VVPBISKMQLCVQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3O7S/c1-2-17(24)29-12-11-28-16-10-6-9-15(13-16)19(30-31(26,27)20(21,22)23)18(25)14-7-4-3-5-8-14/h2-10,13,19H,1,11-12H2.
What are the key properties of 2-[3-[2-oxo-2-phenyl-1-(trifluoromethylsulfonyloxy)ethyl]phenoxy]ethyl prop-2-enoate?
2-[3-[2-oxo-2-phenyl-1-(trifluoromethylsulfonyloxy)ethyl]phenoxy]ethyl prop-2-enoate has a molecular weight of 458.41 g/mol, XLogP of 3.58, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-oxo-2-phenyl-1-(trifluoromethylsulfonyloxy)ethyl]phenoxy]ethyl prop-2-enoate is sourced from PubChem (CID 59776110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).