[(3,5-dimethylphenyl)-diphenyl-λ4-sulfanyl] 2,6-difluorobenzenesulfonate

C26H22F2O3S2 — CID 87491802

IUPAC[(3,5-dimethylphenyl)-diphenyl-λ4-sulfanyl] 2,6-difluorobenzenesulfonate
SMILESCc1cc(C)cc(S(OS(=O)(=O)c2c(F)cccc2F)(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C26H22F2O3S2/c1-19-16-20(2)18-23(17-19)32(21-10-5-3-6-11-21,22-12-7-4-8-13-22)31-33(29,30)26-24(27)14-9-15-25(26)28/h3-18H,1-2H3
InChIKeyMGEIKJRCFXFZTA-UHFFFAOYSA-N
MW484.59 g/mol
LogP7.18
Rot. Bonds6

About [(3,5-dimethylphenyl)-diphenyl-λ4-sulfanyl] 2,6-difluorobenzenesulfonate

[(3,5-dimethylphenyl)-diphenyl-λ4-sulfanyl] 2,6-difluorobenzenesulfonate (PubChem CID 87491802) has the molecular formula C26H22F2O3S2 and a molecular weight of 484.59 g/mol. Its IUPAC name is [(3,5-dimethylphenyl)-diphenyl-λ4-sulfanyl] 2,6-difluorobenzenesulfonate.

Molecular Properties

Compound Name[(3,5-dimethylphenyl)-diphenyl-λ4-sulfanyl] 2,6-difluorobenzenesulfonate
PubChem CID87491802
Molecular FormulaC26H22F2O3S2
Molecular Weight484.59 g/mol
Exact Mass484.10
IUPAC Name[(3,5-dimethylphenyl)-diphenyl-λ4-sulfanyl] 2,6-difluorobenzenesulfonate
SMILESCc1cc(C)cc(S(OS(=O)(=O)c2c(F)cccc2F)(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C26H22F2O3S2/c1-19-16-20(2)18-23(17-19)32(21-10-5-3-6-11-21,22-12-7-4-8-13-22)31-33(29,30)26-24(27)14-9-15-25(26)28/h3-18H,1-2H3
InChIKeyMGEIKJRCFXFZTA-UHFFFAOYSA-N
XLogP7.18
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.59
LogP ≤ 57.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(3,5-dimethylphenyl)-diphenyl-λ4-sulfanyl] 2,6-difluorobenzenesulfonate?
The IUPAC name of [(3,5-dimethylphenyl)-diphenyl-λ4-sulfanyl] 2,6-difluorobenzenesulfonate (CID 87491802) is [(3,5-dimethylphenyl)-diphenyl-λ4-sulfanyl] 2,6-difluorobenzenesulfonate.
What is the SMILES notation for [(3,5-dimethylphenyl)-diphenyl-λ4-sulfanyl] 2,6-difluorobenzenesulfonate?
The canonical SMILES for [(3,5-dimethylphenyl)-diphenyl-λ4-sulfanyl] 2,6-difluorobenzenesulfonate is Cc1cc(C)cc(S(OS(=O)(=O)c2c(F)cccc2F)(c2ccccc2)c2ccccc2)c1.
What is the InChIKey of [(3,5-dimethylphenyl)-diphenyl-λ4-sulfanyl] 2,6-difluorobenzenesulfonate?
The InChIKey is MGEIKJRCFXFZTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F2O3S2/c1-19-16-20(2)18-23(17-19)32(21-10-5-3-6-11-21,22-12-7-4-8-13-22)31-33(29,30)26-24(27)14-9-15-25(26)28/h3-18H,1-2H3.
What are the key properties of [(3,5-dimethylphenyl)-diphenyl-λ4-sulfanyl] 2,6-difluorobenzenesulfonate?
[(3,5-dimethylphenyl)-diphenyl-λ4-sulfanyl] 2,6-difluorobenzenesulfonate has a molecular weight of 484.59 g/mol, XLogP of 7.18, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3,5-dimethylphenyl)-diphenyl-λ4-sulfanyl] 2,6-difluorobenzenesulfonate is sourced from PubChem (CID 87491802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).