ethyl 5-[5-amino-2-(trifluoromethylsulfonyloxy)phenyl]-2-phenylpentanoate

C20H22F3NO5S — CID 53238349

IUPACethyl 5-[5-amino-2-(trifluoromethylsulfonyloxy)phenyl]-2-phenylpentanoate
SMILESCCOC(=O)C(CCCc1cc(N)ccc1OS(=O)(=O)C(F)(F)F)c1ccccc1
InChIInChI=1S/C20H22F3NO5S/c1-2-28-19(25)17(14-7-4-3-5-8-14)10-6-9-15-13-16(24)11-12-18(15)29-30(26,27)20(21,22)23/h3-5,7-8,11-13,17H,2,6,9-10,24H2,1H3
InChIKeyWSHFELKLJPLBJG-UHFFFAOYSA-N
MW445.46 g/mol
LogP4.17
Rot. Bonds9

About ethyl 5-[5-amino-2-(trifluoromethylsulfonyloxy)phenyl]-2-phenylpentanoate

ethyl 5-[5-amino-2-(trifluoromethylsulfonyloxy)phenyl]-2-phenylpentanoate (PubChem CID 53238349) has the molecular formula C20H22F3NO5S and a molecular weight of 445.46 g/mol. Its IUPAC name is ethyl 5-[5-amino-2-(trifluoromethylsulfonyloxy)phenyl]-2-phenylpentanoate.

Molecular Properties

Compound Nameethyl 5-[5-amino-2-(trifluoromethylsulfonyloxy)phenyl]-2-phenylpentanoate
PubChem CID53238349
Molecular FormulaC20H22F3NO5S
Molecular Weight445.46 g/mol
Exact Mass445.12
IUPAC Nameethyl 5-[5-amino-2-(trifluoromethylsulfonyloxy)phenyl]-2-phenylpentanoate
SMILESCCOC(=O)C(CCCc1cc(N)ccc1OS(=O)(=O)C(F)(F)F)c1ccccc1
InChIInChI=1S/C20H22F3NO5S/c1-2-28-19(25)17(14-7-4-3-5-8-14)10-6-9-15-13-16(24)11-12-18(15)29-30(26,27)20(21,22)23/h3-5,7-8,11-13,17H,2,6,9-10,24H2,1H3
InChIKeyWSHFELKLJPLBJG-UHFFFAOYSA-N
XLogP4.17
TPSA95.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.46
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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 ethyl 5-[5-amino-2-(trifluoromethylsulfonyloxy)phenyl]-2-phenylpentanoate?
The IUPAC name of ethyl 5-[5-amino-2-(trifluoromethylsulfonyloxy)phenyl]-2-phenylpentanoate (CID 53238349) is ethyl 5-[5-amino-2-(trifluoromethylsulfonyloxy)phenyl]-2-phenylpentanoate.
What is the SMILES notation for ethyl 5-[5-amino-2-(trifluoromethylsulfonyloxy)phenyl]-2-phenylpentanoate?
The canonical SMILES for ethyl 5-[5-amino-2-(trifluoromethylsulfonyloxy)phenyl]-2-phenylpentanoate is CCOC(=O)C(CCCc1cc(N)ccc1OS(=O)(=O)C(F)(F)F)c1ccccc1.
What is the InChIKey of ethyl 5-[5-amino-2-(trifluoromethylsulfonyloxy)phenyl]-2-phenylpentanoate?
The InChIKey is WSHFELKLJPLBJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3NO5S/c1-2-28-19(25)17(14-7-4-3-5-8-14)10-6-9-15-13-16(24)11-12-18(15)29-30(26,27)20(21,22)23/h3-5,7-8,11-13,17H,2,6,9-10,24H2,1H3.
What are the key properties of ethyl 5-[5-amino-2-(trifluoromethylsulfonyloxy)phenyl]-2-phenylpentanoate?
ethyl 5-[5-amino-2-(trifluoromethylsulfonyloxy)phenyl]-2-phenylpentanoate has a molecular weight of 445.46 g/mol, XLogP of 4.17, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[5-amino-2-(trifluoromethylsulfonyloxy)phenyl]-2-phenylpentanoate is sourced from PubChem (CID 53238349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).