[3-[tert-butyl(diphenyl)-λ4-sulfanyl]oxy-2,2-difluoropropyl] trifluoromethanesulfonate

C20H23F5O4S2 — CID 142405390

IUPAC[3-[tert-butyl(diphenyl)-λ4-sulfanyl]oxy-2,2-difluoropropyl] trifluoromethanesulfonate
SMILESCC(C)(C)S(OCC(F)(F)COS(=O)(=O)C(F)(F)F)(c1ccccc1)c1ccccc1
InChIInChI=1S/C20H23F5O4S2/c1-18(2,3)30(16-10-6-4-7-11-16,17-12-8-5-9-13-17)28-14-19(21,22)15-29-31(26,27)20(23,24)25/h4-13H,14-15H2,1-3H3
InChIKeyNPKJETWFBINGTA-UHFFFAOYSA-N
MW486.52 g/mol
LogP6.14
Rot. Bonds8

About [3-[tert-butyl(diphenyl)-λ4-sulfanyl]oxy-2,2-difluoropropyl] trifluoromethanesulfonate

[3-[tert-butyl(diphenyl)-λ4-sulfanyl]oxy-2,2-difluoropropyl] trifluoromethanesulfonate (PubChem CID 142405390) has the molecular formula C20H23F5O4S2 and a molecular weight of 486.52 g/mol. Its IUPAC name is [3-[tert-butyl(diphenyl)-λ4-sulfanyl]oxy-2,2-difluoropropyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[3-[tert-butyl(diphenyl)-λ4-sulfanyl]oxy-2,2-difluoropropyl] trifluoromethanesulfonate
PubChem CID142405390
Molecular FormulaC20H23F5O4S2
Molecular Weight486.52 g/mol
Exact Mass486.10
IUPAC Name[3-[tert-butyl(diphenyl)-λ4-sulfanyl]oxy-2,2-difluoropropyl] trifluoromethanesulfonate
SMILESCC(C)(C)S(OCC(F)(F)COS(=O)(=O)C(F)(F)F)(c1ccccc1)c1ccccc1
InChIInChI=1S/C20H23F5O4S2/c1-18(2,3)30(16-10-6-4-7-11-16,17-12-8-5-9-13-17)28-14-19(21,22)15-29-31(26,27)20(23,24)25/h4-13H,14-15H2,1-3H3
InChIKeyNPKJETWFBINGTA-UHFFFAOYSA-N
XLogP6.14
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.52
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

Diphenyl(trifluoromethyl)sulfanium trifluoromethanesulfonate
CID 18401167
S-(trifluoromethyl)phenyl-4-fluorophenylsulfonium Triflate
CID 10669907
S-(trifluoromethyl)phenyl-2,4-difluorophenylsulfonium Triflate
CID 10551071
[Methyl(diphenyl)-lambda4-sulfanyl] trifluoromethanesulfonate
CID 12641136
[Diphenyl(trifluoromethyl)-lambda4-sulfanyl] trifluoromethanesulfonate
CID 15373452
Methyldiphenylsulfonium trifluoromethansulfonate
CID 23094307
Diphenyl(trifluoromethylsulfonyloxy)sulfanium
CID 88006756
[Diphenyl(trifluoromethylsulfonyloxy)-lambda4-sulfanyl] trifluoromethanesulfonate
CID 134934355
[Diphenyl(trimethylsilylmethyl)-lambda4-sulfanyl] trifluoromethanesulfonate
CID 14943478
[(E,2S)-1-(benzenesulfonyl)-2-ethenyl-1-fluoropent-3-enyl]sulfonylbenzene
CID 44519651
[(2R)-1-(benzenesulfonyl)-1-fluoro-2-methylbut-3-enyl]sulfonylbenzene
CID 44519652
[(E)-1-(benzenesulfonyl)-1-fluoropent-3-enyl]sulfonylbenzene
CID 101784110

Frequently Asked Questions

What is the IUPAC name of [3-[tert-butyl(diphenyl)-λ4-sulfanyl]oxy-2,2-difluoropropyl] trifluoromethanesulfonate?
The IUPAC name of [3-[tert-butyl(diphenyl)-λ4-sulfanyl]oxy-2,2-difluoropropyl] trifluoromethanesulfonate (CID 142405390) is [3-[tert-butyl(diphenyl)-λ4-sulfanyl]oxy-2,2-difluoropropyl] trifluoromethanesulfonate.
What is the SMILES notation for [3-[tert-butyl(diphenyl)-λ4-sulfanyl]oxy-2,2-difluoropropyl] trifluoromethanesulfonate?
The canonical SMILES for [3-[tert-butyl(diphenyl)-λ4-sulfanyl]oxy-2,2-difluoropropyl] trifluoromethanesulfonate is CC(C)(C)S(OCC(F)(F)COS(=O)(=O)C(F)(F)F)(c1ccccc1)c1ccccc1.
What is the InChIKey of [3-[tert-butyl(diphenyl)-λ4-sulfanyl]oxy-2,2-difluoropropyl] trifluoromethanesulfonate?
The InChIKey is NPKJETWFBINGTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F5O4S2/c1-18(2,3)30(16-10-6-4-7-11-16,17-12-8-5-9-13-17)28-14-19(21,22)15-29-31(26,27)20(23,24)25/h4-13H,14-15H2,1-3H3.
What are the key properties of [3-[tert-butyl(diphenyl)-λ4-sulfanyl]oxy-2,2-difluoropropyl] trifluoromethanesulfonate?
[3-[tert-butyl(diphenyl)-λ4-sulfanyl]oxy-2,2-difluoropropyl] trifluoromethanesulfonate has a molecular weight of 486.52 g/mol, XLogP of 6.14, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[tert-butyl(diphenyl)-λ4-sulfanyl]oxy-2,2-difluoropropyl] trifluoromethanesulfonate is sourced from PubChem (CID 142405390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).