(4-hydroxyphenyl)-diphenylsulfanium;4-(trifluoromethyl)benzenesulfonate

C25H19F3O4S2 — CID 22389963

IUPAC(4-hydroxyphenyl)-diphenylsulfanium;4-(trifluoromethyl)benzenesulfonate
SMILESO=S(=O)([O-])c1ccc(C(F)(F)F)cc1.Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H14OS.C7H5F3O3S/c19-15-11-13-18(14-12-15)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17;8-7(9,10)5-1-3-6(4-2-5)14(11,12)13/h1-14H;1-4H,(H,11,12,13)
InChIKeyHHGUHAFSMJJUFK-UHFFFAOYSA-N
MW504.55 g/mol
LogP6.10
Rot. Bonds4

About (4-hydroxyphenyl)-diphenylsulfanium;4-(trifluoromethyl)benzenesulfonate

(4-hydroxyphenyl)-diphenylsulfanium;4-(trifluoromethyl)benzenesulfonate (PubChem CID 22389963) has the molecular formula C25H19F3O4S2 and a molecular weight of 504.55 g/mol. Its IUPAC name is (4-hydroxyphenyl)-diphenylsulfanium;4-(trifluoromethyl)benzenesulfonate.

Molecular Properties

Compound Name(4-hydroxyphenyl)-diphenylsulfanium;4-(trifluoromethyl)benzenesulfonate
PubChem CID22389963
Molecular FormulaC25H19F3O4S2
Molecular Weight504.55 g/mol
Exact Mass504.07
IUPAC Name(4-hydroxyphenyl)-diphenylsulfanium;4-(trifluoromethyl)benzenesulfonate
SMILESO=S(=O)([O-])c1ccc(C(F)(F)F)cc1.Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H14OS.C7H5F3O3S/c19-15-11-13-18(14-12-15)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17;8-7(9,10)5-1-3-6(4-2-5)14(11,12)13/h1-14H;1-4H,(H,11,12,13)
InChIKeyHHGUHAFSMJJUFK-UHFFFAOYSA-N
XLogP6.10
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.55
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze (4-hydroxyphenyl)-diphenylsulfanium;4-(trifluoromethyl)benzenesulfonate 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 (4-hydroxyphenyl)-diphenylsulfanium;4-(trifluoromethyl)benzenesulfonate?
The IUPAC name of (4-hydroxyphenyl)-diphenylsulfanium;4-(trifluoromethyl)benzenesulfonate (CID 22389963) is (4-hydroxyphenyl)-diphenylsulfanium;4-(trifluoromethyl)benzenesulfonate.
What is the SMILES notation for (4-hydroxyphenyl)-diphenylsulfanium;4-(trifluoromethyl)benzenesulfonate?
The canonical SMILES for (4-hydroxyphenyl)-diphenylsulfanium;4-(trifluoromethyl)benzenesulfonate is O=S(=O)([O-])c1ccc(C(F)(F)F)cc1.Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of (4-hydroxyphenyl)-diphenylsulfanium;4-(trifluoromethyl)benzenesulfonate?
The InChIKey is HHGUHAFSMJJUFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14OS.C7H5F3O3S/c19-15-11-13-18(14-12-15)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17;8-7(9,10)5-1-3-6(4-2-5)14(11,12)13/h1-14H;1-4H,(H,11,12,13).
What are the key properties of (4-hydroxyphenyl)-diphenylsulfanium;4-(trifluoromethyl)benzenesulfonate?
(4-hydroxyphenyl)-diphenylsulfanium;4-(trifluoromethyl)benzenesulfonate has a molecular weight of 504.55 g/mol, XLogP of 6.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxyphenyl)-diphenylsulfanium;4-(trifluoromethyl)benzenesulfonate is sourced from PubChem (CID 22389963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).