[hydroxy-oxo-(1,1,2,2-tetrafluoro-5-hydroxypentyl)-λ6-sulfanylidene]-(triphenyl-λ4-sulfanyl)oxidanium

C23H23F4O4S2+ — CID 123803953

IUPAC[hydroxy-oxo-(1,1,2,2-tetrafluoro-5-hydroxypentyl)-λ6-sulfanylidene]-(triphenyl-λ4-sulfanyl)oxidanium
SMILESO=S(O)(=[O+]S(c1ccccc1)(c1ccccc1)c1ccccc1)C(F)(F)C(F)(F)CCCO
InChIInChI=1S/C23H22F4O4S2/c24-22(25,17-10-18-28)23(26,27)33(29,30)31-32(19-11-4-1-5-12-19,20-13-6-2-7-14-20)21-15-8-3-9-16-21/h1-9,11-16,28H,10,17-18H2/p+1
InChIKeyPCHQVFVLHASUDA-UHFFFAOYSA-O
MW503.56 g/mol
LogP6.52
Rot. Bonds9

About [hydroxy-oxo-(1,1,2,2-tetrafluoro-5-hydroxypentyl)-λ6-sulfanylidene]-(triphenyl-λ4-sulfanyl)oxidanium

[hydroxy-oxo-(1,1,2,2-tetrafluoro-5-hydroxypentyl)-λ6-sulfanylidene]-(triphenyl-λ4-sulfanyl)oxidanium (PubChem CID 123803953) has the molecular formula C23H23F4O4S2+ and a molecular weight of 503.56 g/mol. Its IUPAC name is [hydroxy-oxo-(1,1,2,2-tetrafluoro-5-hydroxypentyl)-λ6-sulfanylidene]-(triphenyl-λ4-sulfanyl)oxidanium.

Molecular Properties

Compound Name[hydroxy-oxo-(1,1,2,2-tetrafluoro-5-hydroxypentyl)-λ6-sulfanylidene]-(triphenyl-λ4-sulfanyl)oxidanium
PubChem CID123803953
Molecular FormulaC23H23F4O4S2+
Molecular Weight503.56 g/mol
Exact Mass503.10
IUPAC Name[hydroxy-oxo-(1,1,2,2-tetrafluoro-5-hydroxypentyl)-λ6-sulfanylidene]-(triphenyl-λ4-sulfanyl)oxidanium
SMILESO=S(O)(=[O+]S(c1ccccc1)(c1ccccc1)c1ccccc1)C(F)(F)C(F)(F)CCCO
InChIInChI=1S/C23H22F4O4S2/c24-22(25,17-10-18-28)23(26,27)33(29,30)31-32(19-11-4-1-5-12-19,20-13-6-2-7-14-20)21-15-8-3-9-16-21/h1-9,11-16,28H,10,17-18H2/p+1
InChIKeyPCHQVFVLHASUDA-UHFFFAOYSA-O
XLogP6.52
TPSA68.83 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.56
LogP ≤ 56.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

Trifluoromethanesulfonic acid;triphenylsulfanium
CID 6455229
Triphenylsulfonium perfluorobutanesulfonate
CID 2782440
4-Fluoro-4,4-bis(phenylsulfonyl)-2-butanol
CID 16083399
(Triphenyl-lambda4-sulfanyl) 1,1,2,2,2-pentafluoroethanesulfonate
CID 2782441
1,1-Bis(benzenesulfonyl)-1-fluoroheptan-3-ol
CID 16081815
1,1,2,2,3,3-Hexafluoropropane-1-sulfonate;triphenylsulfanium
CID 21910290
1,1,2,2,3,3-Hexafluoropropane-1-sulfonic acid;triphenylsulfanium
CID 22373929
1,1,2,3,3,3-Hexafluoropropane-1-sulfonate;triphenylsulfanium
CID 22625513
Trifluoromethylsulfonyl-(triphenyl-lambda4-sulfanyl)oxidanium
CID 56991735
1,1,2,2,3,3,4,4,4-Nonafluorobutylsulfonyl-(triphenyl-lambda4-sulfanyl)oxidanium
CID 57030767
[(1,1-Difluoro-2-hydroxyethyl)-oxido-oxo-phenyl-lambda6-sulfanyl]oxy-diphenylsulfanium
CID 58112898
Triphenylsulfonium 1,1,2-trifluoro-2-(perfluoroethoxy)ethanesulfonate
CID 86609524

Frequently Asked Questions

What is the IUPAC name of [hydroxy-oxo-(1,1,2,2-tetrafluoro-5-hydroxypentyl)-λ6-sulfanylidene]-(triphenyl-λ4-sulfanyl)oxidanium?
The IUPAC name of [hydroxy-oxo-(1,1,2,2-tetrafluoro-5-hydroxypentyl)-λ6-sulfanylidene]-(triphenyl-λ4-sulfanyl)oxidanium (CID 123803953) is [hydroxy-oxo-(1,1,2,2-tetrafluoro-5-hydroxypentyl)-λ6-sulfanylidene]-(triphenyl-λ4-sulfanyl)oxidanium.
What is the SMILES notation for [hydroxy-oxo-(1,1,2,2-tetrafluoro-5-hydroxypentyl)-λ6-sulfanylidene]-(triphenyl-λ4-sulfanyl)oxidanium?
The canonical SMILES for [hydroxy-oxo-(1,1,2,2-tetrafluoro-5-hydroxypentyl)-λ6-sulfanylidene]-(triphenyl-λ4-sulfanyl)oxidanium is O=S(O)(=[O+]S(c1ccccc1)(c1ccccc1)c1ccccc1)C(F)(F)C(F)(F)CCCO.
What is the InChIKey of [hydroxy-oxo-(1,1,2,2-tetrafluoro-5-hydroxypentyl)-λ6-sulfanylidene]-(triphenyl-λ4-sulfanyl)oxidanium?
The InChIKey is PCHQVFVLHASUDA-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H22F4O4S2/c24-22(25,17-10-18-28)23(26,27)33(29,30)31-32(19-11-4-1-5-12-19,20-13-6-2-7-14-20)21-15-8-3-9-16-21/h1-9,11-16,28H,10,17-18H2/p+1.
What are the key properties of [hydroxy-oxo-(1,1,2,2-tetrafluoro-5-hydroxypentyl)-λ6-sulfanylidene]-(triphenyl-λ4-sulfanyl)oxidanium?
[hydroxy-oxo-(1,1,2,2-tetrafluoro-5-hydroxypentyl)-λ6-sulfanylidene]-(triphenyl-λ4-sulfanyl)oxidanium has a molecular weight of 503.56 g/mol, XLogP of 6.52, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [hydroxy-oxo-(1,1,2,2-tetrafluoro-5-hydroxypentyl)-λ6-sulfanylidene]-(triphenyl-λ4-sulfanyl)oxidanium is sourced from PubChem (CID 123803953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).