ethyl 5-(N-phenylanilino)-2-(trifluoromethylsulfonyloxy)benzoate

C22H18F3NO5S — CID 90207509

IUPACethyl 5-(N-phenylanilino)-2-(trifluoromethylsulfonyloxy)benzoate
SMILESCCOC(=O)c1cc(N(c2ccccc2)c2ccccc2)ccc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C22H18F3NO5S/c1-2-30-21(27)19-15-18(13-14-20(19)31-32(28,29)22(23,24)25)26(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-15H,2H2,1H3
InChIKeyRURSZPYNRFSYTJ-UHFFFAOYSA-N
MW465.45 g/mol
LogP5.56
Rot. Bonds7

About ethyl 5-(N-phenylanilino)-2-(trifluoromethylsulfonyloxy)benzoate

ethyl 5-(N-phenylanilino)-2-(trifluoromethylsulfonyloxy)benzoate (PubChem CID 90207509) has the molecular formula C22H18F3NO5S and a molecular weight of 465.45 g/mol. Its IUPAC name is ethyl 5-(N-phenylanilino)-2-(trifluoromethylsulfonyloxy)benzoate.

Molecular Properties

Compound Nameethyl 5-(N-phenylanilino)-2-(trifluoromethylsulfonyloxy)benzoate
PubChem CID90207509
Molecular FormulaC22H18F3NO5S
Molecular Weight465.45 g/mol
Exact Mass465.09
IUPAC Nameethyl 5-(N-phenylanilino)-2-(trifluoromethylsulfonyloxy)benzoate
SMILESCCOC(=O)c1cc(N(c2ccccc2)c2ccccc2)ccc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C22H18F3NO5S/c1-2-30-21(27)19-15-18(13-14-20(19)31-32(28,29)22(23,24)25)26(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-15H,2H2,1H3
InChIKeyRURSZPYNRFSYTJ-UHFFFAOYSA-N
XLogP5.56
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.45
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-(N-phenylanilino)-2-(trifluoromethylsulfonyloxy)benzoate?
The IUPAC name of ethyl 5-(N-phenylanilino)-2-(trifluoromethylsulfonyloxy)benzoate (CID 90207509) is ethyl 5-(N-phenylanilino)-2-(trifluoromethylsulfonyloxy)benzoate.
What is the SMILES notation for ethyl 5-(N-phenylanilino)-2-(trifluoromethylsulfonyloxy)benzoate?
The canonical SMILES for ethyl 5-(N-phenylanilino)-2-(trifluoromethylsulfonyloxy)benzoate is CCOC(=O)c1cc(N(c2ccccc2)c2ccccc2)ccc1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of ethyl 5-(N-phenylanilino)-2-(trifluoromethylsulfonyloxy)benzoate?
The InChIKey is RURSZPYNRFSYTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3NO5S/c1-2-30-21(27)19-15-18(13-14-20(19)31-32(28,29)22(23,24)25)26(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-15H,2H2,1H3.
What are the key properties of ethyl 5-(N-phenylanilino)-2-(trifluoromethylsulfonyloxy)benzoate?
ethyl 5-(N-phenylanilino)-2-(trifluoromethylsulfonyloxy)benzoate has a molecular weight of 465.45 g/mol, XLogP of 5.56, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(N-phenylanilino)-2-(trifluoromethylsulfonyloxy)benzoate is sourced from PubChem (CID 90207509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).