1,1-difluoro-2-oxo-2-[4-[2-oxo-2-(2,3,5-triiodophenyl)ethyl]phenoxy]ethanesulfonic acid

C16H9F2I3O6S — CID 153287467

IUPAC1,1-difluoro-2-oxo-2-[4-[2-oxo-2-(2,3,5-triiodophenyl)ethyl]phenoxy]ethanesulfonic acid
SMILESO=C(Cc1ccc(OC(=O)C(F)(F)S(=O)(=O)O)cc1)c1cc(I)cc(I)c1I
InChIInChI=1S/C16H9F2I3O6S/c17-16(18,28(24,25)26)15(23)27-10-3-1-8(2-4-10)5-13(22)11-6-9(19)7-12(20)14(11)21/h1-4,6-7H,5H2,(H,24,25,26)
InChIKeyCUEBGTWCWAMNTG-UHFFFAOYSA-N
MW748.02 g/mol
LogP4.31
Rot. Bonds6

About 1,1-difluoro-2-oxo-2-[4-[2-oxo-2-(2,3,5-triiodophenyl)ethyl]phenoxy]ethanesulfonic acid

1,1-difluoro-2-oxo-2-[4-[2-oxo-2-(2,3,5-triiodophenyl)ethyl]phenoxy]ethanesulfonic acid (PubChem CID 153287467) has the molecular formula C16H9F2I3O6S and a molecular weight of 748.02 g/mol. Its IUPAC name is 1,1-difluoro-2-oxo-2-[4-[2-oxo-2-(2,3,5-triiodophenyl)ethyl]phenoxy]ethanesulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-oxo-2-[4-[2-oxo-2-(2,3,5-triiodophenyl)ethyl]phenoxy]ethanesulfonic acid
PubChem CID153287467
Molecular FormulaC16H9F2I3O6S
Molecular Weight748.02 g/mol
Exact Mass747.72
IUPAC Name1,1-difluoro-2-oxo-2-[4-[2-oxo-2-(2,3,5-triiodophenyl)ethyl]phenoxy]ethanesulfonic acid
SMILESO=C(Cc1ccc(OC(=O)C(F)(F)S(=O)(=O)O)cc1)c1cc(I)cc(I)c1I
InChIInChI=1S/C16H9F2I3O6S/c17-16(18,28(24,25)26)15(23)27-10-3-1-8(2-4-10)5-13(22)11-6-9(19)7-12(20)14(11)21/h1-4,6-7H,5H2,(H,24,25,26)
InChIKeyCUEBGTWCWAMNTG-UHFFFAOYSA-N
XLogP4.31
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500748.02
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-(2,2-Difluoro-1-methylvinyl)phenyl benzoate
CID 11821801
Benzoic acid 4-(trifluoromethyl)phenyl ester
CID 88156634
2,6-Diphenylpyrylium;trifluoromethanesulfonate
CID 134911484
[4-(1,2-Difluoro-2-methylpropyl)phenyl] benzoate
CID 177856986
[4-(4,4-Difluoro-3-phenylbut-3-enoyl)phenyl] acetate
CID 178250404
(4-Acetylphenyl) 3-(trifluoromethyl)benzoate
CID 2445748
(4-acetylphenyl) (E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoate
CID 5703687
4-(Trifluoroacetyl)oxychalcone
CID 91703652
4-(Heptafluorobutyryl)oxychalcone
CID 91704017
Benzenesulfonic acid, 4-(benzoyloxy)-
CID 11022224
1-Hydroxy-2-oxo-2-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]ethanesulfonic acid
CID 13340069
1-Hydroxy-2-oxo-2-[4-[4-(trifluoromethyl)phenoxy]phenyl]ethanesulfonic acid
CID 13376815

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-oxo-2-[4-[2-oxo-2-(2,3,5-triiodophenyl)ethyl]phenoxy]ethanesulfonic acid?
The IUPAC name of 1,1-difluoro-2-oxo-2-[4-[2-oxo-2-(2,3,5-triiodophenyl)ethyl]phenoxy]ethanesulfonic acid (CID 153287467) is 1,1-difluoro-2-oxo-2-[4-[2-oxo-2-(2,3,5-triiodophenyl)ethyl]phenoxy]ethanesulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-oxo-2-[4-[2-oxo-2-(2,3,5-triiodophenyl)ethyl]phenoxy]ethanesulfonic acid?
The canonical SMILES for 1,1-difluoro-2-oxo-2-[4-[2-oxo-2-(2,3,5-triiodophenyl)ethyl]phenoxy]ethanesulfonic acid is O=C(Cc1ccc(OC(=O)C(F)(F)S(=O)(=O)O)cc1)c1cc(I)cc(I)c1I.
What is the InChIKey of 1,1-difluoro-2-oxo-2-[4-[2-oxo-2-(2,3,5-triiodophenyl)ethyl]phenoxy]ethanesulfonic acid?
The InChIKey is CUEBGTWCWAMNTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9F2I3O6S/c17-16(18,28(24,25)26)15(23)27-10-3-1-8(2-4-10)5-13(22)11-6-9(19)7-12(20)14(11)21/h1-4,6-7H,5H2,(H,24,25,26).
What are the key properties of 1,1-difluoro-2-oxo-2-[4-[2-oxo-2-(2,3,5-triiodophenyl)ethyl]phenoxy]ethanesulfonic acid?
1,1-difluoro-2-oxo-2-[4-[2-oxo-2-(2,3,5-triiodophenyl)ethyl]phenoxy]ethanesulfonic acid has a molecular weight of 748.02 g/mol, XLogP of 4.31, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-oxo-2-[4-[2-oxo-2-(2,3,5-triiodophenyl)ethyl]phenoxy]ethanesulfonic acid is sourced from PubChem (CID 153287467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).