[tris(4-fluorophenyl)-λ4-sulfanyl] trifluoromethanesulfonate

C19H12F6O3S2 — CID 87118643

IUPAC[tris(4-fluorophenyl)-λ4-sulfanyl] trifluoromethanesulfonate
SMILESO=S(=O)(OS(c1ccc(F)cc1)(c1ccc(F)cc1)c1ccc(F)cc1)C(F)(F)F
InChIInChI=1S/C19H12F6O3S2/c20-13-1-7-16(8-2-13)29(17-9-3-14(21)4-10-17,18-11-5-15(22)6-12-18)28-30(26,27)19(23,24)25/h1-12H
InChIKeyCWSDRYORVQRGQQ-UHFFFAOYSA-N
MW466.42 g/mol
LogP6.17
Rot. Bonds5

About [tris(4-fluorophenyl)-λ4-sulfanyl] trifluoromethanesulfonate

[tris(4-fluorophenyl)-λ4-sulfanyl] trifluoromethanesulfonate (PubChem CID 87118643) has the molecular formula C19H12F6O3S2 and a molecular weight of 466.42 g/mol. Its IUPAC name is [tris(4-fluorophenyl)-λ4-sulfanyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[tris(4-fluorophenyl)-λ4-sulfanyl] trifluoromethanesulfonate
PubChem CID87118643
Molecular FormulaC19H12F6O3S2
Molecular Weight466.42 g/mol
Exact Mass466.01
IUPAC Name[tris(4-fluorophenyl)-λ4-sulfanyl] trifluoromethanesulfonate
SMILESO=S(=O)(OS(c1ccc(F)cc1)(c1ccc(F)cc1)c1ccc(F)cc1)C(F)(F)F
InChIInChI=1S/C19H12F6O3S2/c20-13-1-7-16(8-2-13)29(17-9-3-14(21)4-10-17,18-11-5-15(22)6-12-18)28-30(26,27)19(23,24)25/h1-12H
InChIKeyCWSDRYORVQRGQQ-UHFFFAOYSA-N
XLogP6.17
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.42
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [tris(4-fluorophenyl)-λ4-sulfanyl] trifluoromethanesulfonate 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 [tris(4-fluorophenyl)-λ4-sulfanyl] trifluoromethanesulfonate?
The IUPAC name of [tris(4-fluorophenyl)-λ4-sulfanyl] trifluoromethanesulfonate (CID 87118643) is [tris(4-fluorophenyl)-λ4-sulfanyl] trifluoromethanesulfonate.
What is the SMILES notation for [tris(4-fluorophenyl)-λ4-sulfanyl] trifluoromethanesulfonate?
The canonical SMILES for [tris(4-fluorophenyl)-λ4-sulfanyl] trifluoromethanesulfonate is O=S(=O)(OS(c1ccc(F)cc1)(c1ccc(F)cc1)c1ccc(F)cc1)C(F)(F)F.
What is the InChIKey of [tris(4-fluorophenyl)-λ4-sulfanyl] trifluoromethanesulfonate?
The InChIKey is CWSDRYORVQRGQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F6O3S2/c20-13-1-7-16(8-2-13)29(17-9-3-14(21)4-10-17,18-11-5-15(22)6-12-18)28-30(26,27)19(23,24)25/h1-12H.
What are the key properties of [tris(4-fluorophenyl)-λ4-sulfanyl] trifluoromethanesulfonate?
[tris(4-fluorophenyl)-λ4-sulfanyl] trifluoromethanesulfonate has a molecular weight of 466.42 g/mol, XLogP of 6.17, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [tris(4-fluorophenyl)-λ4-sulfanyl] trifluoromethanesulfonate is sourced from PubChem (CID 87118643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).