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

C26H21F3O2S2 — CID 70189058

IUPAC1,1'-biphenyl;(4-phenylsulfanylphenyl) 2,2,2-trifluoroacetate;sulfane
SMILESO=C(Oc1ccc(Sc2ccccc2)cc1)C(F)(F)F.S.c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C14H9F3O2S.C12H10.H2S/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;1H2
InChIKeySQYJPVBUHRJPNK-UHFFFAOYSA-N
MW486.58 g/mol
LogP7.77
Rot. Bonds4

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

1,1'-biphenyl;(4-phenylsulfanylphenyl) 2,2,2-trifluoroacetate;sulfane (PubChem CID 70189058) has the molecular formula C26H21F3O2S2 and a molecular weight of 486.58 g/mol. Its IUPAC name is 1,1'-biphenyl;(4-phenylsulfanylphenyl) 2,2,2-trifluoroacetate;sulfane.

Molecular Properties

Compound Name1,1'-biphenyl;(4-phenylsulfanylphenyl) 2,2,2-trifluoroacetate;sulfane
PubChem CID70189058
Molecular FormulaC26H21F3O2S2
Molecular Weight486.58 g/mol
Exact Mass486.09
IUPAC Name1,1'-biphenyl;(4-phenylsulfanylphenyl) 2,2,2-trifluoroacetate;sulfane
SMILESO=C(Oc1ccc(Sc2ccccc2)cc1)C(F)(F)F.S.c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C14H9F3O2S.C12H10.H2S/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;1H2
InChIKeySQYJPVBUHRJPNK-UHFFFAOYSA-N
XLogP7.77
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.58
LogP ≤ 57.77
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;sulfane 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;sulfane?
The IUPAC name of 1,1'-biphenyl;(4-phenylsulfanylphenyl) 2,2,2-trifluoroacetate;sulfane (CID 70189058) is 1,1'-biphenyl;(4-phenylsulfanylphenyl) 2,2,2-trifluoroacetate;sulfane.
What is the SMILES notation for 1,1'-biphenyl;(4-phenylsulfanylphenyl) 2,2,2-trifluoroacetate;sulfane?
The canonical SMILES for 1,1'-biphenyl;(4-phenylsulfanylphenyl) 2,2,2-trifluoroacetate;sulfane is O=C(Oc1ccc(Sc2ccccc2)cc1)C(F)(F)F.S.c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 1,1'-biphenyl;(4-phenylsulfanylphenyl) 2,2,2-trifluoroacetate;sulfane?
The InChIKey is SQYJPVBUHRJPNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F3O2S.C12H10.H2S/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;1H2.
What are the key properties of 1,1'-biphenyl;(4-phenylsulfanylphenyl) 2,2,2-trifluoroacetate;sulfane?
1,1'-biphenyl;(4-phenylsulfanylphenyl) 2,2,2-trifluoroacetate;sulfane has a molecular weight of 486.58 g/mol, XLogP of 7.77, 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;sulfane is sourced from PubChem (CID 70189058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).