(triphenyl-λ4-sulfanyl) trifluoromethanesulfonate

C38H30F6O6S4 — CID 141079280

IUPAC(triphenyl-λ4-sulfanyl) trifluoromethanesulfonate
SMILESO=S(=O)(OS(c1ccccc1)(c1ccccc1)c1ccccc1)C(F)(F)F.O=S(=O)(OS(c1ccccc1)(c1ccccc1)c1ccccc1)C(F)(F)F
InChIInChI=1S/2C19H15F3O3S2/c2*20-19(21,22)27(23,24)25-26(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h2*1-15H
InChIKeyQPYMMAMDIBXTAA-UHFFFAOYSA-N
MW824.91 g/mol
LogP11.50
Rot. Bonds10

About (triphenyl-λ4-sulfanyl) trifluoromethanesulfonate

(triphenyl-λ4-sulfanyl) trifluoromethanesulfonate (PubChem CID 141079280) has the molecular formula C38H30F6O6S4 and a molecular weight of 824.91 g/mol. Its IUPAC name is (triphenyl-λ4-sulfanyl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(triphenyl-λ4-sulfanyl) trifluoromethanesulfonate
PubChem CID141079280
Molecular FormulaC38H30F6O6S4
Molecular Weight824.91 g/mol
Exact Mass824.08
IUPAC Name(triphenyl-λ4-sulfanyl) trifluoromethanesulfonate
SMILESO=S(=O)(OS(c1ccccc1)(c1ccccc1)c1ccccc1)C(F)(F)F.O=S(=O)(OS(c1ccccc1)(c1ccccc1)c1ccccc1)C(F)(F)F
InChIInChI=1S/2C19H15F3O3S2/c2*20-19(21,22)27(23,24)25-26(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h2*1-15H
InChIKeyQPYMMAMDIBXTAA-UHFFFAOYSA-N
XLogP11.50
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500824.91
LogP ≤ 511.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[tris(4-fluorophenyl)-λ4-sulfanyl] trifluoromethanesulfonate
CID 87118643
[[3-(pentafluoro-λ6-sulfanyl)phenyl]-diphenyl-λ4-sulfanyl] trifluoromethanesulfonate
CID 171802848
(triphenyl-lambda4-sulfanyl) 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
CID 12067461
[tris(4-tert-butylphenyl)-λ4-sulfanyl] trifluoromethanesulfonate
CID 57294246
[dimethyl(phenyl)-λ4-sulfanyl] trifluoromethanesulfonate
CID 12977680
[4-[diphenyl(trifluoromethylsulfonyloxy)-λ4-sulfanyl]phenyl] 3,3-dimethylbutanoate
CID 139810607
[diethyl(phenyl)-λ4-sulfanyl] trifluoromethanesulfonate
CID 87831914
(triphenyl-λ4-sulfanyl) 1,1,2-trifluorobutane-1-sulfonate
CID 171490683
[diphenyl(trimethylsilylmethyl)-lambda4-sulfanyl] trifluoromethanesulfonate
CID 14943478
[2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylethyl] 3,3-dimethylbutanoate
CID 90887818
[cyclopropyl(diphenyl)-lambda4-sulfanyl] trifluoromethanesulfonate
CID 14202578
[phenyl-bis[4-(trifluoromethyl)phenyl]-λ4-sulfanyl] 4-(trifluoromethyl)benzenesulfonate
CID 87484672

Frequently Asked Questions

What is the IUPAC name of (triphenyl-λ4-sulfanyl) trifluoromethanesulfonate?
The IUPAC name of (triphenyl-λ4-sulfanyl) trifluoromethanesulfonate (CID 141079280) is (triphenyl-λ4-sulfanyl) trifluoromethanesulfonate.
What is the SMILES notation for (triphenyl-λ4-sulfanyl) trifluoromethanesulfonate?
The canonical SMILES for (triphenyl-λ4-sulfanyl) trifluoromethanesulfonate is O=S(=O)(OS(c1ccccc1)(c1ccccc1)c1ccccc1)C(F)(F)F.O=S(=O)(OS(c1ccccc1)(c1ccccc1)c1ccccc1)C(F)(F)F.
What is the InChIKey of (triphenyl-λ4-sulfanyl) trifluoromethanesulfonate?
The InChIKey is QPYMMAMDIBXTAA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C19H15F3O3S2/c2*20-19(21,22)27(23,24)25-26(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h2*1-15H.
What are the key properties of (triphenyl-λ4-sulfanyl) trifluoromethanesulfonate?
(triphenyl-λ4-sulfanyl) trifluoromethanesulfonate has a molecular weight of 824.91 g/mol, XLogP of 11.50, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (triphenyl-λ4-sulfanyl) trifluoromethanesulfonate is sourced from PubChem (CID 141079280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).