[(3,5-dimethylphenyl)-diphenyl-λ4-sulfanyl] 2,4-difluorobenzenesulfonate

C26H22F2O3S2 — CID 87493312

IUPAC[(3,5-dimethylphenyl)-diphenyl-λ4-sulfanyl] 2,4-difluorobenzenesulfonate
SMILESCc1cc(C)cc(S(OS(=O)(=O)c2ccc(F)cc2F)(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C26H22F2O3S2/c1-19-15-20(2)17-24(16-19)32(22-9-5-3-6-10-22,23-11-7-4-8-12-23)31-33(29,30)26-14-13-21(27)18-25(26)28/h3-18H,1-2H3
InChIKeyVAPYTBNXXWZHAR-UHFFFAOYSA-N
MW484.59 g/mol
LogP7.18
Rot. Bonds6

About [(3,5-dimethylphenyl)-diphenyl-λ4-sulfanyl] 2,4-difluorobenzenesulfonate

[(3,5-dimethylphenyl)-diphenyl-λ4-sulfanyl] 2,4-difluorobenzenesulfonate (PubChem CID 87493312) has the molecular formula C26H22F2O3S2 and a molecular weight of 484.59 g/mol. Its IUPAC name is [(3,5-dimethylphenyl)-diphenyl-λ4-sulfanyl] 2,4-difluorobenzenesulfonate.

Molecular Properties

Compound Name[(3,5-dimethylphenyl)-diphenyl-λ4-sulfanyl] 2,4-difluorobenzenesulfonate
PubChem CID87493312
Molecular FormulaC26H22F2O3S2
Molecular Weight484.59 g/mol
Exact Mass484.10
IUPAC Name[(3,5-dimethylphenyl)-diphenyl-λ4-sulfanyl] 2,4-difluorobenzenesulfonate
SMILESCc1cc(C)cc(S(OS(=O)(=O)c2ccc(F)cc2F)(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C26H22F2O3S2/c1-19-15-20(2)17-24(16-19)32(22-9-5-3-6-10-22,23-11-7-4-8-12-23)31-33(29,30)26-14-13-21(27)18-25(26)28/h3-18H,1-2H3
InChIKeyVAPYTBNXXWZHAR-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] 2,4-difluorobenzenesulfonate?
The IUPAC name of [(3,5-dimethylphenyl)-diphenyl-λ4-sulfanyl] 2,4-difluorobenzenesulfonate (CID 87493312) is [(3,5-dimethylphenyl)-diphenyl-λ4-sulfanyl] 2,4-difluorobenzenesulfonate.
What is the SMILES notation for [(3,5-dimethylphenyl)-diphenyl-λ4-sulfanyl] 2,4-difluorobenzenesulfonate?
The canonical SMILES for [(3,5-dimethylphenyl)-diphenyl-λ4-sulfanyl] 2,4-difluorobenzenesulfonate is Cc1cc(C)cc(S(OS(=O)(=O)c2ccc(F)cc2F)(c2ccccc2)c2ccccc2)c1.
What is the InChIKey of [(3,5-dimethylphenyl)-diphenyl-λ4-sulfanyl] 2,4-difluorobenzenesulfonate?
The InChIKey is VAPYTBNXXWZHAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F2O3S2/c1-19-15-20(2)17-24(16-19)32(22-9-5-3-6-10-22,23-11-7-4-8-12-23)31-33(29,30)26-14-13-21(27)18-25(26)28/h3-18H,1-2H3.
What are the key properties of [(3,5-dimethylphenyl)-diphenyl-λ4-sulfanyl] 2,4-difluorobenzenesulfonate?
[(3,5-dimethylphenyl)-diphenyl-λ4-sulfanyl] 2,4-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] 2,4-difluorobenzenesulfonate is sourced from PubChem (CID 87493312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).