(3,5-dimethylphenyl)-diphenylsulfanium;2,3,4,5,6-pentakis(trifluoromethyl)benzenesulfonate

C31H19F15O3S2 — CID 22057275

IUPAC(3,5-dimethylphenyl)-diphenylsulfanium;2,3,4,5,6-pentakis(trifluoromethyl)benzenesulfonate
SMILESCc1cc(C)cc([S+](c2ccccc2)c2ccccc2)c1.O=S(=O)([O-])c1c(C(F)(F)F)c(C(F)(F)F)c(C(F)(F)F)c(C(F)(F)F)c1C(F)(F)F
InChIInChI=1S/C20H19S.C11HF15O3S/c1-16-13-17(2)15-20(14-16)21(18-9-5-3-6-10-18)19-11-7-4-8-12-19;12-7(13,14)1-2(8(15,16)17)4(10(21,22)23)6(30(27,28)29)5(11(24,25)26)3(1)9(18,19)20/h3-15H,1-2H3;(H,27,28,29)/q+1;/p-1
InChIKeyLRYBUMNIYFQTDX-UHFFFAOYSA-M
MW788.59 g/mol
LogP11.08
Rot. Bonds4

About (3,5-dimethylphenyl)-diphenylsulfanium;2,3,4,5,6-pentakis(trifluoromethyl)benzenesulfonate

(3,5-dimethylphenyl)-diphenylsulfanium;2,3,4,5,6-pentakis(trifluoromethyl)benzenesulfonate (PubChem CID 22057275) has the molecular formula C31H19F15O3S2 and a molecular weight of 788.59 g/mol. Its IUPAC name is (3,5-dimethylphenyl)-diphenylsulfanium;2,3,4,5,6-pentakis(trifluoromethyl)benzenesulfonate.

Molecular Properties

Compound Name(3,5-dimethylphenyl)-diphenylsulfanium;2,3,4,5,6-pentakis(trifluoromethyl)benzenesulfonate
PubChem CID22057275
Molecular FormulaC31H19F15O3S2
Molecular Weight788.59 g/mol
Exact Mass788.05
IUPAC Name(3,5-dimethylphenyl)-diphenylsulfanium;2,3,4,5,6-pentakis(trifluoromethyl)benzenesulfonate
SMILESCc1cc(C)cc([S+](c2ccccc2)c2ccccc2)c1.O=S(=O)([O-])c1c(C(F)(F)F)c(C(F)(F)F)c(C(F)(F)F)c(C(F)(F)F)c1C(F)(F)F
InChIInChI=1S/C20H19S.C11HF15O3S/c1-16-13-17(2)15-20(14-16)21(18-9-5-3-6-10-18)19-11-7-4-8-12-19;12-7(13,14)1-2(8(15,16)17)4(10(21,22)23)6(30(27,28)29)5(11(24,25)26)3(1)9(18,19)20/h3-15H,1-2H3;(H,27,28,29)/q+1;/p-1
InChIKeyLRYBUMNIYFQTDX-UHFFFAOYSA-M
XLogP11.08
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500788.59
LogP ≤ 511.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3,5-dimethylphenyl)-diphenylsulfanium;2,3,4,5,6-pentakis(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 (3,5-dimethylphenyl)-diphenylsulfanium;2,3,4,5,6-pentakis(trifluoromethyl)benzenesulfonate?
The IUPAC name of (3,5-dimethylphenyl)-diphenylsulfanium;2,3,4,5,6-pentakis(trifluoromethyl)benzenesulfonate (CID 22057275) is (3,5-dimethylphenyl)-diphenylsulfanium;2,3,4,5,6-pentakis(trifluoromethyl)benzenesulfonate.
What is the SMILES notation for (3,5-dimethylphenyl)-diphenylsulfanium;2,3,4,5,6-pentakis(trifluoromethyl)benzenesulfonate?
The canonical SMILES for (3,5-dimethylphenyl)-diphenylsulfanium;2,3,4,5,6-pentakis(trifluoromethyl)benzenesulfonate is Cc1cc(C)cc([S+](c2ccccc2)c2ccccc2)c1.O=S(=O)([O-])c1c(C(F)(F)F)c(C(F)(F)F)c(C(F)(F)F)c(C(F)(F)F)c1C(F)(F)F.
What is the InChIKey of (3,5-dimethylphenyl)-diphenylsulfanium;2,3,4,5,6-pentakis(trifluoromethyl)benzenesulfonate?
The InChIKey is LRYBUMNIYFQTDX-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H19S.C11HF15O3S/c1-16-13-17(2)15-20(14-16)21(18-9-5-3-6-10-18)19-11-7-4-8-12-19;12-7(13,14)1-2(8(15,16)17)4(10(21,22)23)6(30(27,28)29)5(11(24,25)26)3(1)9(18,19)20/h3-15H,1-2H3;(H,27,28,29)/q+1;/p-1.
What are the key properties of (3,5-dimethylphenyl)-diphenylsulfanium;2,3,4,5,6-pentakis(trifluoromethyl)benzenesulfonate?
(3,5-dimethylphenyl)-diphenylsulfanium;2,3,4,5,6-pentakis(trifluoromethyl)benzenesulfonate has a molecular weight of 788.59 g/mol, XLogP of 11.08, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethylphenyl)-diphenylsulfanium;2,3,4,5,6-pentakis(trifluoromethyl)benzenesulfonate is sourced from PubChem (CID 22057275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).