1,1'-biphenyl;(4-phenylsulfanylphenyl) 2,2,2-trifluoroacetate

C26H19F3O2S — CID 138505603

IUPAC1,1'-biphenyl;(4-phenylsulfanylphenyl) 2,2,2-trifluoroacetate
SMILESO=C(Oc1ccc(Sc2ccccc2)cc1)C(F)(F)F.c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C14H9F3O2S.C12H10/c15-14(16,17)13(18)19-10-6-8-12(9-7-10)20-11-4-2-1-3-5-11;1-3-7-11(8-4-1)12-9-5-2-6-10-12/h1-9H;1-10H
InChIKeyLGJQVAVBFDMVLJ-UHFFFAOYSA-N
MW452.50 g/mol
LogP7.66
Rot. Bonds4

About 1,1'-biphenyl;(4-phenylsulfanylphenyl) 2,2,2-trifluoroacetate

1,1'-biphenyl;(4-phenylsulfanylphenyl) 2,2,2-trifluoroacetate (PubChem CID 138505603) has the molecular formula C26H19F3O2S and a molecular weight of 452.50 g/mol. Its IUPAC name is 1,1'-biphenyl;(4-phenylsulfanylphenyl) 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name1,1'-biphenyl;(4-phenylsulfanylphenyl) 2,2,2-trifluoroacetate
PubChem CID138505603
Molecular FormulaC26H19F3O2S
Molecular Weight452.50 g/mol
Exact Mass452.11
IUPAC Name1,1'-biphenyl;(4-phenylsulfanylphenyl) 2,2,2-trifluoroacetate
SMILESO=C(Oc1ccc(Sc2ccccc2)cc1)C(F)(F)F.c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C14H9F3O2S.C12H10/c15-14(16,17)13(18)19-10-6-8-12(9-7-10)20-11-4-2-1-3-5-11;1-3-7-11(8-4-1)12-9-5-2-6-10-12/h1-9H;1-10H
InChIKeyLGJQVAVBFDMVLJ-UHFFFAOYSA-N
XLogP7.66
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.50
LogP ≤ 57.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1,1'-biphenyl;(4-phenylsulfanylphenyl) 2,2,2-trifluoroacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,1'-biphenyl;(4-phenylsulfanylphenyl) 2,2,2-trifluoroacetate?
The IUPAC name of 1,1'-biphenyl;(4-phenylsulfanylphenyl) 2,2,2-trifluoroacetate (CID 138505603) is 1,1'-biphenyl;(4-phenylsulfanylphenyl) 2,2,2-trifluoroacetate.
What is the SMILES notation for 1,1'-biphenyl;(4-phenylsulfanylphenyl) 2,2,2-trifluoroacetate?
The canonical SMILES for 1,1'-biphenyl;(4-phenylsulfanylphenyl) 2,2,2-trifluoroacetate is O=C(Oc1ccc(Sc2ccccc2)cc1)C(F)(F)F.c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 1,1'-biphenyl;(4-phenylsulfanylphenyl) 2,2,2-trifluoroacetate?
The InChIKey is LGJQVAVBFDMVLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F3O2S.C12H10/c15-14(16,17)13(18)19-10-6-8-12(9-7-10)20-11-4-2-1-3-5-11;1-3-7-11(8-4-1)12-9-5-2-6-10-12/h1-9H;1-10H.
What are the key properties of 1,1'-biphenyl;(4-phenylsulfanylphenyl) 2,2,2-trifluoroacetate?
1,1'-biphenyl;(4-phenylsulfanylphenyl) 2,2,2-trifluoroacetate has a molecular weight of 452.50 g/mol, XLogP of 7.66, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1'-biphenyl;(4-phenylsulfanylphenyl) 2,2,2-trifluoroacetate is sourced from PubChem (CID 138505603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).