[(2,6-dimethylphenyl)-diphenyl-λ4-sulfanyl] 4-(trifluoromethyl)benzenesulfonate

C27H23F3O3S2 — CID 87493131

IUPAC[(2,6-dimethylphenyl)-diphenyl-λ4-sulfanyl] 4-(trifluoromethyl)benzenesulfonate
SMILESCc1cccc(C)c1S(OS(=O)(=O)c1ccc(C(F)(F)F)cc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H23F3O3S2/c1-20-10-9-11-21(2)26(20)34(23-12-5-3-6-13-23,24-14-7-4-8-15-24)33-35(31,32)25-18-16-22(17-19-25)27(28,29)30/h3-19H,1-2H3
InChIKeyZDXXYIBPFHJATD-UHFFFAOYSA-N
MW516.61 g/mol
LogP7.92
Rot. Bonds6

About [(2,6-dimethylphenyl)-diphenyl-λ4-sulfanyl] 4-(trifluoromethyl)benzenesulfonate

[(2,6-dimethylphenyl)-diphenyl-λ4-sulfanyl] 4-(trifluoromethyl)benzenesulfonate (PubChem CID 87493131) has the molecular formula C27H23F3O3S2 and a molecular weight of 516.61 g/mol. Its IUPAC name is [(2,6-dimethylphenyl)-diphenyl-λ4-sulfanyl] 4-(trifluoromethyl)benzenesulfonate.

Molecular Properties

Compound Name[(2,6-dimethylphenyl)-diphenyl-λ4-sulfanyl] 4-(trifluoromethyl)benzenesulfonate
PubChem CID87493131
Molecular FormulaC27H23F3O3S2
Molecular Weight516.61 g/mol
Exact Mass516.10
IUPAC Name[(2,6-dimethylphenyl)-diphenyl-λ4-sulfanyl] 4-(trifluoromethyl)benzenesulfonate
SMILESCc1cccc(C)c1S(OS(=O)(=O)c1ccc(C(F)(F)F)cc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H23F3O3S2/c1-20-10-9-11-21(2)26(20)34(23-12-5-3-6-13-23,24-14-7-4-8-15-24)33-35(31,32)25-18-16-22(17-19-25)27(28,29)30/h3-19H,1-2H3
InChIKeyZDXXYIBPFHJATD-UHFFFAOYSA-N
XLogP7.92
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.61
LogP ≤ 57.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(2,6-dimethylphenyl)-diphenyl-λ4-sulfanyl] 4-(trifluoromethyl)benzenesulfonate?
The IUPAC name of [(2,6-dimethylphenyl)-diphenyl-λ4-sulfanyl] 4-(trifluoromethyl)benzenesulfonate (CID 87493131) is [(2,6-dimethylphenyl)-diphenyl-λ4-sulfanyl] 4-(trifluoromethyl)benzenesulfonate.
What is the SMILES notation for [(2,6-dimethylphenyl)-diphenyl-λ4-sulfanyl] 4-(trifluoromethyl)benzenesulfonate?
The canonical SMILES for [(2,6-dimethylphenyl)-diphenyl-λ4-sulfanyl] 4-(trifluoromethyl)benzenesulfonate is Cc1cccc(C)c1S(OS(=O)(=O)c1ccc(C(F)(F)F)cc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of [(2,6-dimethylphenyl)-diphenyl-λ4-sulfanyl] 4-(trifluoromethyl)benzenesulfonate?
The InChIKey is ZDXXYIBPFHJATD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F3O3S2/c1-20-10-9-11-21(2)26(20)34(23-12-5-3-6-13-23,24-14-7-4-8-15-24)33-35(31,32)25-18-16-22(17-19-25)27(28,29)30/h3-19H,1-2H3.
What are the key properties of [(2,6-dimethylphenyl)-diphenyl-λ4-sulfanyl] 4-(trifluoromethyl)benzenesulfonate?
[(2,6-dimethylphenyl)-diphenyl-λ4-sulfanyl] 4-(trifluoromethyl)benzenesulfonate has a molecular weight of 516.61 g/mol, XLogP of 7.92, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2,6-dimethylphenyl)-diphenyl-λ4-sulfanyl] 4-(trifluoromethyl)benzenesulfonate is sourced from PubChem (CID 87493131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).