(9-oxoxanthen-2-yl)-diphenylsulfanium;4-(trifluoromethyl)benzenesulfonate

C32H21F3O5S2 — CID 23034972

IUPAC(9-oxoxanthen-2-yl)-diphenylsulfanium;4-(trifluoromethyl)benzenesulfonate
SMILESO=S(=O)([O-])c1ccc(C(F)(F)F)cc1.O=c1c2ccccc2oc2ccc([S+](c3ccccc3)c3ccccc3)cc12
InChIInChI=1S/C25H17O2S.C7H5F3O3S/c26-25-21-13-7-8-14-23(21)27-24-16-15-20(17-22(24)25)28(18-9-3-1-4-10-18)19-11-5-2-6-12-19;8-7(9,10)5-1-3-6(4-2-5)14(11,12)13/h1-17H;1-4H,(H,11,12,13)/q+1;/p-1
InChIKeyACXQWRDOAQBAID-UHFFFAOYSA-M
MW606.64 g/mol
LogP7.65
Rot. Bonds4

About (9-oxoxanthen-2-yl)-diphenylsulfanium;4-(trifluoromethyl)benzenesulfonate

(9-oxoxanthen-2-yl)-diphenylsulfanium;4-(trifluoromethyl)benzenesulfonate (PubChem CID 23034972) has the molecular formula C32H21F3O5S2 and a molecular weight of 606.64 g/mol. Its IUPAC name is (9-oxoxanthen-2-yl)-diphenylsulfanium;4-(trifluoromethyl)benzenesulfonate.

Molecular Properties

Compound Name(9-oxoxanthen-2-yl)-diphenylsulfanium;4-(trifluoromethyl)benzenesulfonate
PubChem CID23034972
Molecular FormulaC32H21F3O5S2
Molecular Weight606.64 g/mol
Exact Mass606.08
IUPAC Name(9-oxoxanthen-2-yl)-diphenylsulfanium;4-(trifluoromethyl)benzenesulfonate
SMILESO=S(=O)([O-])c1ccc(C(F)(F)F)cc1.O=c1c2ccccc2oc2ccc([S+](c3ccccc3)c3ccccc3)cc12
InChIInChI=1S/C25H17O2S.C7H5F3O3S/c26-25-21-13-7-8-14-23(21)27-24-16-15-20(17-22(24)25)28(18-9-3-1-4-10-18)19-11-5-2-6-12-19;8-7(9,10)5-1-3-6(4-2-5)14(11,12)13/h1-17H;1-4H,(H,11,12,13)/q+1;/p-1
InChIKeyACXQWRDOAQBAID-UHFFFAOYSA-M
XLogP7.65
TPSA87.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.64
LogP ≤ 57.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze (9-oxoxanthen-2-yl)-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 (9-oxoxanthen-2-yl)-diphenylsulfanium;4-(trifluoromethyl)benzenesulfonate?
The IUPAC name of (9-oxoxanthen-2-yl)-diphenylsulfanium;4-(trifluoromethyl)benzenesulfonate (CID 23034972) is (9-oxoxanthen-2-yl)-diphenylsulfanium;4-(trifluoromethyl)benzenesulfonate.
What is the SMILES notation for (9-oxoxanthen-2-yl)-diphenylsulfanium;4-(trifluoromethyl)benzenesulfonate?
The canonical SMILES for (9-oxoxanthen-2-yl)-diphenylsulfanium;4-(trifluoromethyl)benzenesulfonate is O=S(=O)([O-])c1ccc(C(F)(F)F)cc1.O=c1c2ccccc2oc2ccc([S+](c3ccccc3)c3ccccc3)cc12.
What is the InChIKey of (9-oxoxanthen-2-yl)-diphenylsulfanium;4-(trifluoromethyl)benzenesulfonate?
The InChIKey is ACXQWRDOAQBAID-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H17O2S.C7H5F3O3S/c26-25-21-13-7-8-14-23(21)27-24-16-15-20(17-22(24)25)28(18-9-3-1-4-10-18)19-11-5-2-6-12-19;8-7(9,10)5-1-3-6(4-2-5)14(11,12)13/h1-17H;1-4H,(H,11,12,13)/q+1;/p-1.
What are the key properties of (9-oxoxanthen-2-yl)-diphenylsulfanium;4-(trifluoromethyl)benzenesulfonate?
(9-oxoxanthen-2-yl)-diphenylsulfanium;4-(trifluoromethyl)benzenesulfonate has a molecular weight of 606.64 g/mol, XLogP of 7.65, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9-oxoxanthen-2-yl)-diphenylsulfanium;4-(trifluoromethyl)benzenesulfonate is sourced from PubChem (CID 23034972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).