[1,1-difluoro-2-(3-iodopropoxy)-2-oxoethyl]sulfonyl-[(2-fluorophenyl)-diphenyl-λ4-sulfanyl]oxidanium

C23H21F3IO5S2+ — CID 90933065

IUPAC[1,1-difluoro-2-(3-iodopropoxy)-2-oxoethyl]sulfonyl-[(2-fluorophenyl)-diphenyl-λ4-sulfanyl]oxidanium
SMILESO=C(OCCCI)C(F)(F)S(=O)(=O)[OH+]S(c1ccccc1)(c1ccccc1)c1ccccc1F
InChIInChI=1S/C23H20F3IO5S2/c24-20-14-7-8-15-21(20)33(18-10-3-1-4-11-18,19-12-5-2-6-13-19)32-34(29,30)23(25,26)22(28)31-17-9-16-27/h1-8,10-15H,9,16-17H2/p+1
InChIKeyDREYEJISFAODOY-UHFFFAOYSA-O
MW625.45 g/mol
LogP6.41
Rot. Bonds10

About [1,1-difluoro-2-(3-iodopropoxy)-2-oxoethyl]sulfonyl-[(2-fluorophenyl)-diphenyl-λ4-sulfanyl]oxidanium

[1,1-difluoro-2-(3-iodopropoxy)-2-oxoethyl]sulfonyl-[(2-fluorophenyl)-diphenyl-λ4-sulfanyl]oxidanium (PubChem CID 90933065) has the molecular formula C23H21F3IO5S2+ and a molecular weight of 625.45 g/mol. Its IUPAC name is [1,1-difluoro-2-(3-iodopropoxy)-2-oxoethyl]sulfonyl-[(2-fluorophenyl)-diphenyl-λ4-sulfanyl]oxidanium.

Molecular Properties

Compound Name[1,1-difluoro-2-(3-iodopropoxy)-2-oxoethyl]sulfonyl-[(2-fluorophenyl)-diphenyl-λ4-sulfanyl]oxidanium
PubChem CID90933065
Molecular FormulaC23H21F3IO5S2+
Molecular Weight625.45 g/mol
Exact Mass624.98
IUPAC Name[1,1-difluoro-2-(3-iodopropoxy)-2-oxoethyl]sulfonyl-[(2-fluorophenyl)-diphenyl-λ4-sulfanyl]oxidanium
SMILESO=C(OCCCI)C(F)(F)S(=O)(=O)[OH+]S(c1ccccc1)(c1ccccc1)c1ccccc1F
InChIInChI=1S/C23H20F3IO5S2/c24-20-14-7-8-15-21(20)33(18-10-3-1-4-11-18,19-12-5-2-6-13-19)32-34(29,30)23(25,26)22(28)31-17-9-16-27/h1-8,10-15H,9,16-17H2/p+1
InChIKeyDREYEJISFAODOY-UHFFFAOYSA-O
XLogP6.41
TPSA73.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.45
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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-(2-methoxyethoxy)-2-oxoethyl]sulfonyl-(triphenyl-λ4-sulfanyl)oxidanium
CID 91282794
[(2-methylphenyl)-diphenyl-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium
CID 91142511
16-bromohexadecyl 2,2-difluoro-2-[(4-fluorophenyl)-diphenyl-λ4-sulfanyl]oxysulfonylacetate
CID 87123770
12-bromododecyl 2,2-difluoro-2-[(4-fluorophenyl)-diphenyl-λ4-sulfanyl]oxysulfonylacetate
CID 87123963
1-fluoro-2-(trifluoromethylsulfonyl)benzene;ruthenium
CID 159777789
[bis(4-tert-butylphenyl)-phenyl-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium
CID 90912410
[(4-octadecoxyphenyl)-diphenyl-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium
CID 90936085
[bis(4-methoxyphenyl)-phenyl-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium
CID 91040883
2-(2-fluorophenyl)sulfonyl-3-methoxypropanoic acid
CID 103224424
2-(13-bromotridecoxy)-1,1-difluoro-2-oxoethanesulfonate;triphenylsulfanium
CID 87124147
6-bromohexyl 2,2-difluoro-2-[(4-fluorophenyl)-bis(2-methylphenyl)-λ4-sulfanyl]oxysulfonylacetate
CID 140547802

Frequently Asked Questions

What is the IUPAC name of [1,1-difluoro-2-(3-iodopropoxy)-2-oxoethyl]sulfonyl-[(2-fluorophenyl)-diphenyl-λ4-sulfanyl]oxidanium?
The IUPAC name of [1,1-difluoro-2-(3-iodopropoxy)-2-oxoethyl]sulfonyl-[(2-fluorophenyl)-diphenyl-λ4-sulfanyl]oxidanium (CID 90933065) is [1,1-difluoro-2-(3-iodopropoxy)-2-oxoethyl]sulfonyl-[(2-fluorophenyl)-diphenyl-λ4-sulfanyl]oxidanium.
What is the SMILES notation for [1,1-difluoro-2-(3-iodopropoxy)-2-oxoethyl]sulfonyl-[(2-fluorophenyl)-diphenyl-λ4-sulfanyl]oxidanium?
The canonical SMILES for [1,1-difluoro-2-(3-iodopropoxy)-2-oxoethyl]sulfonyl-[(2-fluorophenyl)-diphenyl-λ4-sulfanyl]oxidanium is O=C(OCCCI)C(F)(F)S(=O)(=O)[OH+]S(c1ccccc1)(c1ccccc1)c1ccccc1F.
What is the InChIKey of [1,1-difluoro-2-(3-iodopropoxy)-2-oxoethyl]sulfonyl-[(2-fluorophenyl)-diphenyl-λ4-sulfanyl]oxidanium?
The InChIKey is DREYEJISFAODOY-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H20F3IO5S2/c24-20-14-7-8-15-21(20)33(18-10-3-1-4-11-18,19-12-5-2-6-13-19)32-34(29,30)23(25,26)22(28)31-17-9-16-27/h1-8,10-15H,9,16-17H2/p+1.
What are the key properties of [1,1-difluoro-2-(3-iodopropoxy)-2-oxoethyl]sulfonyl-[(2-fluorophenyl)-diphenyl-λ4-sulfanyl]oxidanium?
[1,1-difluoro-2-(3-iodopropoxy)-2-oxoethyl]sulfonyl-[(2-fluorophenyl)-diphenyl-λ4-sulfanyl]oxidanium has a molecular weight of 625.45 g/mol, XLogP of 6.41, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1,1-difluoro-2-(3-iodopropoxy)-2-oxoethyl]sulfonyl-[(2-fluorophenyl)-diphenyl-λ4-sulfanyl]oxidanium is sourced from PubChem (CID 90933065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).