[(4-methylphenyl)-diphenyl-λ4-sulfanyl] 2,4-difluorobenzenesulfonate

C25H20F2O3S2 — CID 87459274

IUPAC[(4-methylphenyl)-diphenyl-λ4-sulfanyl] 2,4-difluorobenzenesulfonate
SMILESCc1ccc(S(OS(=O)(=O)c2ccc(F)cc2F)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C25H20F2O3S2/c1-19-12-15-23(16-13-19)31(21-8-4-2-5-9-21,22-10-6-3-7-11-22)30-32(28,29)25-17-14-20(26)18-24(25)27/h2-18H,1H3
InChIKeyHZEIXOHKHMHMNE-UHFFFAOYSA-N
MW470.56 g/mol
LogP6.88
Rot. Bonds6

About [(4-methylphenyl)-diphenyl-λ4-sulfanyl] 2,4-difluorobenzenesulfonate

[(4-methylphenyl)-diphenyl-λ4-sulfanyl] 2,4-difluorobenzenesulfonate (PubChem CID 87459274) has the molecular formula C25H20F2O3S2 and a molecular weight of 470.56 g/mol. Its IUPAC name is [(4-methylphenyl)-diphenyl-λ4-sulfanyl] 2,4-difluorobenzenesulfonate.

Molecular Properties

Compound Name[(4-methylphenyl)-diphenyl-λ4-sulfanyl] 2,4-difluorobenzenesulfonate
PubChem CID87459274
Molecular FormulaC25H20F2O3S2
Molecular Weight470.56 g/mol
Exact Mass470.08
IUPAC Name[(4-methylphenyl)-diphenyl-λ4-sulfanyl] 2,4-difluorobenzenesulfonate
SMILESCc1ccc(S(OS(=O)(=O)c2ccc(F)cc2F)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C25H20F2O3S2/c1-19-12-15-23(16-13-19)31(21-8-4-2-5-9-21,22-10-6-3-7-11-22)30-32(28,29)25-17-14-20(26)18-24(25)27/h2-18H,1H3
InChIKeyHZEIXOHKHMHMNE-UHFFFAOYSA-N
XLogP6.88
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.56
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(4-methylphenyl)-diphenyl-λ4-sulfanyl] 2,4-difluorobenzenesulfonate?
The IUPAC name of [(4-methylphenyl)-diphenyl-λ4-sulfanyl] 2,4-difluorobenzenesulfonate (CID 87459274) is [(4-methylphenyl)-diphenyl-λ4-sulfanyl] 2,4-difluorobenzenesulfonate.
What is the SMILES notation for [(4-methylphenyl)-diphenyl-λ4-sulfanyl] 2,4-difluorobenzenesulfonate?
The canonical SMILES for [(4-methylphenyl)-diphenyl-λ4-sulfanyl] 2,4-difluorobenzenesulfonate is Cc1ccc(S(OS(=O)(=O)c2ccc(F)cc2F)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of [(4-methylphenyl)-diphenyl-λ4-sulfanyl] 2,4-difluorobenzenesulfonate?
The InChIKey is HZEIXOHKHMHMNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F2O3S2/c1-19-12-15-23(16-13-19)31(21-8-4-2-5-9-21,22-10-6-3-7-11-22)30-32(28,29)25-17-14-20(26)18-24(25)27/h2-18H,1H3.
What are the key properties of [(4-methylphenyl)-diphenyl-λ4-sulfanyl] 2,4-difluorobenzenesulfonate?
[(4-methylphenyl)-diphenyl-λ4-sulfanyl] 2,4-difluorobenzenesulfonate has a molecular weight of 470.56 g/mol, XLogP of 6.88, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4-methylphenyl)-diphenyl-λ4-sulfanyl] 2,4-difluorobenzenesulfonate is sourced from PubChem (CID 87459274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).