diphenyl-(2,4,6-triethylphenyl)sulfanium;2,3,4,5,6-pentakis(trifluoromethyl)benzenesulfonate

C35H27F15O3S2 — CID 22057252

IUPACdiphenyl-(2,4,6-triethylphenyl)sulfanium;2,3,4,5,6-pentakis(trifluoromethyl)benzenesulfonate
SMILESCCc1cc(CC)c([S+](c2ccccc2)c2ccccc2)c(CC)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/C24H27S.C11HF15O3S/c1-4-19-17-20(5-2)24(21(6-3)18-19)25(22-13-9-7-10-14-22)23-15-11-8-12-16-23;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/h7-18H,4-6H2,1-3H3;(H,27,28,29)/q+1;/p-1
InChIKeyHMJOTXGMIPXOAD-UHFFFAOYSA-M
MW844.70 g/mol
LogP12.15
Rot. Bonds7

About diphenyl-(2,4,6-triethylphenyl)sulfanium;2,3,4,5,6-pentakis(trifluoromethyl)benzenesulfonate

diphenyl-(2,4,6-triethylphenyl)sulfanium;2,3,4,5,6-pentakis(trifluoromethyl)benzenesulfonate (PubChem CID 22057252) has the molecular formula C35H27F15O3S2 and a molecular weight of 844.70 g/mol. Its IUPAC name is diphenyl-(2,4,6-triethylphenyl)sulfanium;2,3,4,5,6-pentakis(trifluoromethyl)benzenesulfonate.

Molecular Properties

Compound Namediphenyl-(2,4,6-triethylphenyl)sulfanium;2,3,4,5,6-pentakis(trifluoromethyl)benzenesulfonate
PubChem CID22057252
Molecular FormulaC35H27F15O3S2
Molecular Weight844.70 g/mol
Exact Mass844.12
IUPAC Namediphenyl-(2,4,6-triethylphenyl)sulfanium;2,3,4,5,6-pentakis(trifluoromethyl)benzenesulfonate
SMILESCCc1cc(CC)c([S+](c2ccccc2)c2ccccc2)c(CC)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/C24H27S.C11HF15O3S/c1-4-19-17-20(5-2)24(21(6-3)18-19)25(22-13-9-7-10-14-22)23-15-11-8-12-16-23;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/h7-18H,4-6H2,1-3H3;(H,27,28,29)/q+1;/p-1
InChIKeyHMJOTXGMIPXOAD-UHFFFAOYSA-M
XLogP12.15
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500844.70
LogP ≤ 512.15
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 diphenyl-(2,4,6-triethylphenyl)sulfanium;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 diphenyl-(2,4,6-triethylphenyl)sulfanium;2,3,4,5,6-pentakis(trifluoromethyl)benzenesulfonate?
The IUPAC name of diphenyl-(2,4,6-triethylphenyl)sulfanium;2,3,4,5,6-pentakis(trifluoromethyl)benzenesulfonate (CID 22057252) is diphenyl-(2,4,6-triethylphenyl)sulfanium;2,3,4,5,6-pentakis(trifluoromethyl)benzenesulfonate.
What is the SMILES notation for diphenyl-(2,4,6-triethylphenyl)sulfanium;2,3,4,5,6-pentakis(trifluoromethyl)benzenesulfonate?
The canonical SMILES for diphenyl-(2,4,6-triethylphenyl)sulfanium;2,3,4,5,6-pentakis(trifluoromethyl)benzenesulfonate is CCc1cc(CC)c([S+](c2ccccc2)c2ccccc2)c(CC)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 diphenyl-(2,4,6-triethylphenyl)sulfanium;2,3,4,5,6-pentakis(trifluoromethyl)benzenesulfonate?
The InChIKey is HMJOTXGMIPXOAD-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H27S.C11HF15O3S/c1-4-19-17-20(5-2)24(21(6-3)18-19)25(22-13-9-7-10-14-22)23-15-11-8-12-16-23;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/h7-18H,4-6H2,1-3H3;(H,27,28,29)/q+1;/p-1.
What are the key properties of diphenyl-(2,4,6-triethylphenyl)sulfanium;2,3,4,5,6-pentakis(trifluoromethyl)benzenesulfonate?
diphenyl-(2,4,6-triethylphenyl)sulfanium;2,3,4,5,6-pentakis(trifluoromethyl)benzenesulfonate has a molecular weight of 844.70 g/mol, XLogP of 12.15, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for diphenyl-(2,4,6-triethylphenyl)sulfanium;2,3,4,5,6-pentakis(trifluoromethyl)benzenesulfonate is sourced from PubChem (CID 22057252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).