[diphenyl-(2,4,6-triethylphenyl)-λ4-sulfanyl] 2,3,4,5,6-pentakis(trifluoromethyl)benzenesulfonate

C35H27F15O3S2 — CID 87492654

IUPAC[diphenyl-(2,4,6-triethylphenyl)-λ4-sulfanyl] 2,3,4,5,6-pentakis(trifluoromethyl)benzenesulfonate
SMILESCCc1cc(CC)c(S(OS(=O)(=O)c2c(C(F)(F)F)c(C(F)(F)F)c(C(F)(F)F)c(C(F)(F)F)c2C(F)(F)F)(c2ccccc2)c2ccccc2)c(CC)c1
InChIInChI=1S/C35H27F15O3S2/c1-4-19-17-20(5-2)29(21(6-3)18-19)54(22-13-9-7-10-14-22,23-15-11-8-12-16-23)53-55(51,52)30-27(34(45,46)47)25(32(39,40)41)24(31(36,37)38)26(33(42,43)44)28(30)35(48,49)50/h7-18H,4-6H2,1-3H3
InChIKeyPOJMKPZTGADYHO-UHFFFAOYSA-N
MW844.70 g/mol
LogP13.07
Rot. Bonds9

About [diphenyl-(2,4,6-triethylphenyl)-λ4-sulfanyl] 2,3,4,5,6-pentakis(trifluoromethyl)benzenesulfonate

[diphenyl-(2,4,6-triethylphenyl)-λ4-sulfanyl] 2,3,4,5,6-pentakis(trifluoromethyl)benzenesulfonate (PubChem CID 87492654) has the molecular formula C35H27F15O3S2 and a molecular weight of 844.70 g/mol. Its IUPAC name is [diphenyl-(2,4,6-triethylphenyl)-λ4-sulfanyl] 2,3,4,5,6-pentakis(trifluoromethyl)benzenesulfonate.

Molecular Properties

Compound Name[diphenyl-(2,4,6-triethylphenyl)-λ4-sulfanyl] 2,3,4,5,6-pentakis(trifluoromethyl)benzenesulfonate
PubChem CID87492654
Molecular FormulaC35H27F15O3S2
Molecular Weight844.70 g/mol
Exact Mass844.12
IUPAC Name[diphenyl-(2,4,6-triethylphenyl)-λ4-sulfanyl] 2,3,4,5,6-pentakis(trifluoromethyl)benzenesulfonate
SMILESCCc1cc(CC)c(S(OS(=O)(=O)c2c(C(F)(F)F)c(C(F)(F)F)c(C(F)(F)F)c(C(F)(F)F)c2C(F)(F)F)(c2ccccc2)c2ccccc2)c(CC)c1
InChIInChI=1S/C35H27F15O3S2/c1-4-19-17-20(5-2)29(21(6-3)18-19)54(22-13-9-7-10-14-22,23-15-11-8-12-16-23)53-55(51,52)30-27(34(45,46)47)25(32(39,40)41)24(31(36,37)38)26(33(42,43)44)28(30)35(48,49)50/h7-18H,4-6H2,1-3H3
InChIKeyPOJMKPZTGADYHO-UHFFFAOYSA-N
XLogP13.07
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500844.70
LogP ≤ 513.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [diphenyl-(2,4,6-triethylphenyl)-λ4-sulfanyl] 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)-λ4-sulfanyl] 2,3,4,5,6-pentakis(trifluoromethyl)benzenesulfonate?
The IUPAC name of [diphenyl-(2,4,6-triethylphenyl)-λ4-sulfanyl] 2,3,4,5,6-pentakis(trifluoromethyl)benzenesulfonate (CID 87492654) is [diphenyl-(2,4,6-triethylphenyl)-λ4-sulfanyl] 2,3,4,5,6-pentakis(trifluoromethyl)benzenesulfonate.
What is the SMILES notation for [diphenyl-(2,4,6-triethylphenyl)-λ4-sulfanyl] 2,3,4,5,6-pentakis(trifluoromethyl)benzenesulfonate?
The canonical SMILES for [diphenyl-(2,4,6-triethylphenyl)-λ4-sulfanyl] 2,3,4,5,6-pentakis(trifluoromethyl)benzenesulfonate is CCc1cc(CC)c(S(OS(=O)(=O)c2c(C(F)(F)F)c(C(F)(F)F)c(C(F)(F)F)c(C(F)(F)F)c2C(F)(F)F)(c2ccccc2)c2ccccc2)c(CC)c1.
What is the InChIKey of [diphenyl-(2,4,6-triethylphenyl)-λ4-sulfanyl] 2,3,4,5,6-pentakis(trifluoromethyl)benzenesulfonate?
The InChIKey is POJMKPZTGADYHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H27F15O3S2/c1-4-19-17-20(5-2)29(21(6-3)18-19)54(22-13-9-7-10-14-22,23-15-11-8-12-16-23)53-55(51,52)30-27(34(45,46)47)25(32(39,40)41)24(31(36,37)38)26(33(42,43)44)28(30)35(48,49)50/h7-18H,4-6H2,1-3H3.
What are the key properties of [diphenyl-(2,4,6-triethylphenyl)-λ4-sulfanyl] 2,3,4,5,6-pentakis(trifluoromethyl)benzenesulfonate?
[diphenyl-(2,4,6-triethylphenyl)-λ4-sulfanyl] 2,3,4,5,6-pentakis(trifluoromethyl)benzenesulfonate has a molecular weight of 844.70 g/mol, XLogP of 13.07, 9 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)-λ4-sulfanyl] 2,3,4,5,6-pentakis(trifluoromethyl)benzenesulfonate is sourced from PubChem (CID 87492654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).