[4-[diphenyl(trifluoromethylsulfonyloxy)-λ4-sulfanyl]phenyl] 3,3-dimethylbutanoate

C25H25F3O5S2 — CID 139810607

IUPAC[4-[diphenyl(trifluoromethylsulfonyloxy)-λ4-sulfanyl]phenyl] 3,3-dimethylbutanoate
SMILESCC(C)(C)CC(=O)Oc1ccc(S(OS(=O)(=O)C(F)(F)F)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C25H25F3O5S2/c1-24(2,3)18-23(29)32-19-14-16-22(17-15-19)34(20-10-6-4-7-11-20,21-12-8-5-9-13-21)33-35(30,31)25(26,27)28/h4-17H,18H2,1-3H3
InChIKeyPXLTUJIVSZRMNW-UHFFFAOYSA-N
MW526.60 g/mol
LogP7.09
Rot. Bonds7

About [4-[diphenyl(trifluoromethylsulfonyloxy)-λ4-sulfanyl]phenyl] 3,3-dimethylbutanoate

[4-[diphenyl(trifluoromethylsulfonyloxy)-λ4-sulfanyl]phenyl] 3,3-dimethylbutanoate (PubChem CID 139810607) has the molecular formula C25H25F3O5S2 and a molecular weight of 526.60 g/mol. Its IUPAC name is [4-[diphenyl(trifluoromethylsulfonyloxy)-λ4-sulfanyl]phenyl] 3,3-dimethylbutanoate.

Molecular Properties

Compound Name[4-[diphenyl(trifluoromethylsulfonyloxy)-λ4-sulfanyl]phenyl] 3,3-dimethylbutanoate
PubChem CID139810607
Molecular FormulaC25H25F3O5S2
Molecular Weight526.60 g/mol
Exact Mass526.11
IUPAC Name[4-[diphenyl(trifluoromethylsulfonyloxy)-λ4-sulfanyl]phenyl] 3,3-dimethylbutanoate
SMILESCC(C)(C)CC(=O)Oc1ccc(S(OS(=O)(=O)C(F)(F)F)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C25H25F3O5S2/c1-24(2,3)18-23(29)32-19-14-16-22(17-15-19)34(20-10-6-4-7-11-20,21-12-8-5-9-13-21)33-35(30,31)25(26,27)28/h4-17H,18H2,1-3H3
InChIKeyPXLTUJIVSZRMNW-UHFFFAOYSA-N
XLogP7.09
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.60
LogP ≤ 57.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

[2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylethyl] 3,3-dimethylbutanoate
CID 90887818
(triphenyl-λ4-sulfanyl) trifluoromethanesulfonate
CID 141079280
[tris(4-tert-butylphenyl)-λ4-sulfanyl] trifluoromethanesulfonate
CID 57294246
tert-butyl 2-[4-[bis(2-methylphenyl)-(trifluoromethylsulfonyloxy)-λ4-sulfanyl]phenoxy]acetate
CID 57058302
[tris(4-fluorophenyl)-λ4-sulfanyl] trifluoromethanesulfonate
CID 87118643
[[4-(dimethylamino)phenyl]-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-λ4-sulfanyl] trifluoromethanesulfonate
CID 57061462
[(4-tert-butylphenyl)-diphenyl-λ4-sulfanyl] 1,1-difluoro-2-hydroxy-4,4-dimethyl-3-oxopentane-1-sulfonate
CID 87642713
phenyl 4-iodo-3,3-dimethylbutanoate
CID 69076089
[1,1,1,3,3-pentafluoro-3-[[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenyl-λ4-sulfanyl]oxysulfonylpropan-2-yl] benzoate
CID 87275202
[(4-methoxyphenyl)-bis(3-methylsulfanylphenyl)-λ4-sulfanyl] trifluoromethanesulfonate
CID 178004081
bis[bis(4-octoxyphenyl)-phenyl-λ4-sulfanyl] 1,1,2,2,3,3-hexafluoropropane-1,3-disulfonate
CID 141160663
[diethyl(phenyl)-λ4-sulfanyl] trifluoromethanesulfonate
CID 87831914

Frequently Asked Questions

What is the IUPAC name of [4-[diphenyl(trifluoromethylsulfonyloxy)-λ4-sulfanyl]phenyl] 3,3-dimethylbutanoate?
The IUPAC name of [4-[diphenyl(trifluoromethylsulfonyloxy)-λ4-sulfanyl]phenyl] 3,3-dimethylbutanoate (CID 139810607) is [4-[diphenyl(trifluoromethylsulfonyloxy)-λ4-sulfanyl]phenyl] 3,3-dimethylbutanoate.
What is the SMILES notation for [4-[diphenyl(trifluoromethylsulfonyloxy)-λ4-sulfanyl]phenyl] 3,3-dimethylbutanoate?
The canonical SMILES for [4-[diphenyl(trifluoromethylsulfonyloxy)-λ4-sulfanyl]phenyl] 3,3-dimethylbutanoate is CC(C)(C)CC(=O)Oc1ccc(S(OS(=O)(=O)C(F)(F)F)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of [4-[diphenyl(trifluoromethylsulfonyloxy)-λ4-sulfanyl]phenyl] 3,3-dimethylbutanoate?
The InChIKey is PXLTUJIVSZRMNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3O5S2/c1-24(2,3)18-23(29)32-19-14-16-22(17-15-19)34(20-10-6-4-7-11-20,21-12-8-5-9-13-21)33-35(30,31)25(26,27)28/h4-17H,18H2,1-3H3.
What are the key properties of [4-[diphenyl(trifluoromethylsulfonyloxy)-λ4-sulfanyl]phenyl] 3,3-dimethylbutanoate?
[4-[diphenyl(trifluoromethylsulfonyloxy)-λ4-sulfanyl]phenyl] 3,3-dimethylbutanoate has a molecular weight of 526.60 g/mol, XLogP of 7.09, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[diphenyl(trifluoromethylsulfonyloxy)-λ4-sulfanyl]phenyl] 3,3-dimethylbutanoate is sourced from PubChem (CID 139810607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).