tert-butyl 2-(4-phenylphenyl)-2-(trifluoromethylsulfanyl)pent-4-enoate

C22H23F3O2S — CID 126961896

IUPACtert-butyl 2-(4-phenylphenyl)-2-(trifluoromethylsulfanyl)pent-4-enoate
SMILESC=CCC(SC(F)(F)F)(C(=O)OC(C)(C)C)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C22H23F3O2S/c1-5-15-21(28-22(23,24)25,19(26)27-20(2,3)4)18-13-11-17(12-14-18)16-9-7-6-8-10-16/h5-14H,1,15H2,2-4H3
InChIKeyRGFRNOQFLAEIQY-UHFFFAOYSA-N
MW408.49 g/mol
LogP6.72
Rot. Bonds6

About tert-butyl 2-(4-phenylphenyl)-2-(trifluoromethylsulfanyl)pent-4-enoate

tert-butyl 2-(4-phenylphenyl)-2-(trifluoromethylsulfanyl)pent-4-enoate (PubChem CID 126961896) has the molecular formula C22H23F3O2S and a molecular weight of 408.49 g/mol. Its IUPAC name is tert-butyl 2-(4-phenylphenyl)-2-(trifluoromethylsulfanyl)pent-4-enoate.

Molecular Properties

Compound Nametert-butyl 2-(4-phenylphenyl)-2-(trifluoromethylsulfanyl)pent-4-enoate
PubChem CID126961896
Molecular FormulaC22H23F3O2S
Molecular Weight408.49 g/mol
Exact Mass408.14
IUPAC Nametert-butyl 2-(4-phenylphenyl)-2-(trifluoromethylsulfanyl)pent-4-enoate
SMILESC=CCC(SC(F)(F)F)(C(=O)OC(C)(C)C)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C22H23F3O2S/c1-5-15-21(28-22(23,24)25,19(26)27-20(2,3)4)18-13-11-17(12-14-18)16-9-7-6-8-10-16/h5-14H,1,15H2,2-4H3
InChIKeyRGFRNOQFLAEIQY-UHFFFAOYSA-N
XLogP6.72
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.49
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(4-phenylphenyl)-2-(trifluoromethylsulfanyl)pent-4-enoate?
The IUPAC name of tert-butyl 2-(4-phenylphenyl)-2-(trifluoromethylsulfanyl)pent-4-enoate (CID 126961896) is tert-butyl 2-(4-phenylphenyl)-2-(trifluoromethylsulfanyl)pent-4-enoate.
What is the SMILES notation for tert-butyl 2-(4-phenylphenyl)-2-(trifluoromethylsulfanyl)pent-4-enoate?
The canonical SMILES for tert-butyl 2-(4-phenylphenyl)-2-(trifluoromethylsulfanyl)pent-4-enoate is C=CCC(SC(F)(F)F)(C(=O)OC(C)(C)C)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of tert-butyl 2-(4-phenylphenyl)-2-(trifluoromethylsulfanyl)pent-4-enoate?
The InChIKey is RGFRNOQFLAEIQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3O2S/c1-5-15-21(28-22(23,24)25,19(26)27-20(2,3)4)18-13-11-17(12-14-18)16-9-7-6-8-10-16/h5-14H,1,15H2,2-4H3.
What are the key properties of tert-butyl 2-(4-phenylphenyl)-2-(trifluoromethylsulfanyl)pent-4-enoate?
tert-butyl 2-(4-phenylphenyl)-2-(trifluoromethylsulfanyl)pent-4-enoate has a molecular weight of 408.49 g/mol, XLogP of 6.72, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(4-phenylphenyl)-2-(trifluoromethylsulfanyl)pent-4-enoate is sourced from PubChem (CID 126961896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).