[1,1-difluoro-2-(2-methoxyethoxy)-2-oxoethyl]sulfonyl-(triphenyl-λ4-sulfanyl)oxidanium

C23H23F2O6S2+ — CID 91282794

IUPAC[1,1-difluoro-2-(2-methoxyethoxy)-2-oxoethyl]sulfonyl-(triphenyl-λ4-sulfanyl)oxidanium
SMILESCOCCOC(=O)C(F)(F)S(=O)(=O)[OH+]S(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H22F2O6S2/c1-29-17-18-30-22(26)23(24,25)33(27,28)31-32(19-11-5-2-6-12-19,20-13-7-3-8-14-20)21-15-9-4-10-16-21/h2-16H,17-18H2,1H3/p+1
InChIKeyODAGQZJEIJTKHI-UHFFFAOYSA-O
MW497.56 g/mol
LogP5.09
Rot. Bonds10

About [1,1-difluoro-2-(2-methoxyethoxy)-2-oxoethyl]sulfonyl-(triphenyl-λ4-sulfanyl)oxidanium

[1,1-difluoro-2-(2-methoxyethoxy)-2-oxoethyl]sulfonyl-(triphenyl-λ4-sulfanyl)oxidanium (PubChem CID 91282794) has the molecular formula C23H23F2O6S2+ and a molecular weight of 497.56 g/mol. Its IUPAC name is [1,1-difluoro-2-(2-methoxyethoxy)-2-oxoethyl]sulfonyl-(triphenyl-λ4-sulfanyl)oxidanium.

Molecular Properties

Compound Name[1,1-difluoro-2-(2-methoxyethoxy)-2-oxoethyl]sulfonyl-(triphenyl-λ4-sulfanyl)oxidanium
PubChem CID91282794
Molecular FormulaC23H23F2O6S2+
Molecular Weight497.56 g/mol
Exact Mass497.09
IUPAC Name[1,1-difluoro-2-(2-methoxyethoxy)-2-oxoethyl]sulfonyl-(triphenyl-λ4-sulfanyl)oxidanium
SMILESCOCCOC(=O)C(F)(F)S(=O)(=O)[OH+]S(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H22F2O6S2/c1-29-17-18-30-22(26)23(24,25)33(27,28)31-32(19-11-5-2-6-12-19,20-13-7-3-8-14-20)21-15-9-4-10-16-21/h2-16H,17-18H2,1H3/p+1
InChIKeyODAGQZJEIJTKHI-UHFFFAOYSA-O
XLogP5.09
TPSA82.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.56
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(7-chloroheptoxy)-1,1-difluoro-2-oxoethyl]sulfonyl-(triphenyl-λ4-sulfanyl)oxidanium
CID 91803678
[1,1-difluoro-2-(3-iodopropoxy)-2-oxoethyl]sulfonyl-[(2-fluorophenyl)-diphenyl-λ4-sulfanyl]oxidanium
CID 90933065
[bis(4-methoxyphenyl)-phenyl-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium
CID 91040883
[(4-methoxy-3,5-dimethylphenyl)-diphenyl-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium
CID 91366783
[bis(4-tert-butylphenyl)-phenyl-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium
CID 90912410
[(4-octadecoxyphenyl)-diphenyl-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium
CID 90936085
1,1-difluoro-2-oxo-2-[2-(2-phenylethoxy)ethoxy]ethanesulfonic acid
CID 89185347
ethyl 2-(benzenesulfonyl)-2-fluoro-3-oxobutanoate
CID 15685356
azane;2-methoxyethyl benzoate
CID 174560204
1,1-difluoro-2-(2-naphthalen-1-ylethoxy)-2-oxoethanesulfonate
CID 58021629
2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2,2,2-trifluoroacetate
CID 91716907
12-bromododecyl 2,2-difluoro-2-[(4-fluorophenyl)-diphenyl-λ4-sulfanyl]oxysulfonylacetate
CID 87123963

Frequently Asked Questions

What is the IUPAC name of [1,1-difluoro-2-(2-methoxyethoxy)-2-oxoethyl]sulfonyl-(triphenyl-λ4-sulfanyl)oxidanium?
The IUPAC name of [1,1-difluoro-2-(2-methoxyethoxy)-2-oxoethyl]sulfonyl-(triphenyl-λ4-sulfanyl)oxidanium (CID 91282794) is [1,1-difluoro-2-(2-methoxyethoxy)-2-oxoethyl]sulfonyl-(triphenyl-λ4-sulfanyl)oxidanium.
What is the SMILES notation for [1,1-difluoro-2-(2-methoxyethoxy)-2-oxoethyl]sulfonyl-(triphenyl-λ4-sulfanyl)oxidanium?
The canonical SMILES for [1,1-difluoro-2-(2-methoxyethoxy)-2-oxoethyl]sulfonyl-(triphenyl-λ4-sulfanyl)oxidanium is COCCOC(=O)C(F)(F)S(=O)(=O)[OH+]S(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of [1,1-difluoro-2-(2-methoxyethoxy)-2-oxoethyl]sulfonyl-(triphenyl-λ4-sulfanyl)oxidanium?
The InChIKey is ODAGQZJEIJTKHI-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H22F2O6S2/c1-29-17-18-30-22(26)23(24,25)33(27,28)31-32(19-11-5-2-6-12-19,20-13-7-3-8-14-20)21-15-9-4-10-16-21/h2-16H,17-18H2,1H3/p+1.
What are the key properties of [1,1-difluoro-2-(2-methoxyethoxy)-2-oxoethyl]sulfonyl-(triphenyl-λ4-sulfanyl)oxidanium?
[1,1-difluoro-2-(2-methoxyethoxy)-2-oxoethyl]sulfonyl-(triphenyl-λ4-sulfanyl)oxidanium has a molecular weight of 497.56 g/mol, XLogP of 5.09, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1,1-difluoro-2-(2-methoxyethoxy)-2-oxoethyl]sulfonyl-(triphenyl-λ4-sulfanyl)oxidanium is sourced from PubChem (CID 91282794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).