1,1-difluoro-2-(4-hydroxy-3,5-diiodophenoxy)-2-oxoethanesulfonic acid

C8H4F2I2O6S — CID 174250302

IUPAC1,1-difluoro-2-(4-hydroxy-3,5-diiodophenoxy)-2-oxoethanesulfonic acid
SMILESO=C(Oc1cc(I)c(O)c(I)c1)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C8H4F2I2O6S/c9-8(10,19(15,16)17)7(14)18-3-1-4(11)6(13)5(12)2-3/h1-2,13H,(H,15,16,17)
InChIKeyTWZYDULUQAMKAZ-UHFFFAOYSA-N
MW519.99 g/mol
LogP1.99
Rot. Bonds3

About 1,1-difluoro-2-(4-hydroxy-3,5-diiodophenoxy)-2-oxoethanesulfonic acid

1,1-difluoro-2-(4-hydroxy-3,5-diiodophenoxy)-2-oxoethanesulfonic acid (PubChem CID 174250302) has the molecular formula C8H4F2I2O6S and a molecular weight of 519.99 g/mol. Its IUPAC name is 1,1-difluoro-2-(4-hydroxy-3,5-diiodophenoxy)-2-oxoethanesulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-(4-hydroxy-3,5-diiodophenoxy)-2-oxoethanesulfonic acid
PubChem CID174250302
Molecular FormulaC8H4F2I2O6S
Molecular Weight519.99 g/mol
Exact Mass519.78
IUPAC Name1,1-difluoro-2-(4-hydroxy-3,5-diiodophenoxy)-2-oxoethanesulfonic acid
SMILESO=C(Oc1cc(I)c(O)c(I)c1)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C8H4F2I2O6S/c9-8(10,19(15,16)17)7(14)18-3-1-4(11)6(13)5(12)2-3/h1-2,13H,(H,15,16,17)
InChIKeyTWZYDULUQAMKAZ-UHFFFAOYSA-N
XLogP1.99
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.99
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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

2-[4-(2-bromopropanoyloxy)-2,5-diiodophenoxy]-1,1-difluoro-2-oxoethanesulfonic acid
CID 159659769
1,1-difluoro-2-[4-(4-iodo-2-methylphenoxy)phenoxy]-2-oxoethanesulfonic acid
CID 167060607
2-(4-ethylphenoxy)-1,1-difluoro-2-oxoethanesulfonic acid
CID 140653925
1,1-difluoro-2-oxo-2-[4-(2,3,5-trimethylbenzoyl)oxyphenoxy]ethanesulfonic acid
CID 159370302
2-[3-bromo-4-(2-bromopropanoyloxy)phenoxy]-1,1-difluoro-2-oxoethanesulfonic acid
CID 159659765
2-[4-(2,5-dioxopyrrol-1-yl)phenoxy]-1,1-difluoro-2-oxoethanesulfonic acid
CID 167356447
1,1-difluoro-2-[4-(2-iodo-2-methylpropanoyl)oxynaphthalen-1-yl]oxy-2-oxoethanesulfonic acid
CID 168852817
[3-iodo-5-(2,2,2-trifluoroacetyl)oxyphenyl] 2,2,2-trifluoroacetate
CID 101128804
(4-hydroxy-3,5-diiodophenyl) pentanoate
CID 155166186
iodomethane;trifluoromethanesulfonic acid
CID 87959782
1,1-difluoro-2-(6-hydroxynaphthalen-2-yl)oxy-2-oxoethanesulfonate
CID 140670191
4-hydroxy-3,5-diiodobenzenesulfonic acid;zinc
CID 170842937

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-(4-hydroxy-3,5-diiodophenoxy)-2-oxoethanesulfonic acid?
The IUPAC name of 1,1-difluoro-2-(4-hydroxy-3,5-diiodophenoxy)-2-oxoethanesulfonic acid (CID 174250302) is 1,1-difluoro-2-(4-hydroxy-3,5-diiodophenoxy)-2-oxoethanesulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-(4-hydroxy-3,5-diiodophenoxy)-2-oxoethanesulfonic acid?
The canonical SMILES for 1,1-difluoro-2-(4-hydroxy-3,5-diiodophenoxy)-2-oxoethanesulfonic acid is O=C(Oc1cc(I)c(O)c(I)c1)C(F)(F)S(=O)(=O)O.
What is the InChIKey of 1,1-difluoro-2-(4-hydroxy-3,5-diiodophenoxy)-2-oxoethanesulfonic acid?
The InChIKey is TWZYDULUQAMKAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4F2I2O6S/c9-8(10,19(15,16)17)7(14)18-3-1-4(11)6(13)5(12)2-3/h1-2,13H,(H,15,16,17).
What are the key properties of 1,1-difluoro-2-(4-hydroxy-3,5-diiodophenoxy)-2-oxoethanesulfonic acid?
1,1-difluoro-2-(4-hydroxy-3,5-diiodophenoxy)-2-oxoethanesulfonic acid has a molecular weight of 519.99 g/mol, XLogP of 1.99, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-(4-hydroxy-3,5-diiodophenoxy)-2-oxoethanesulfonic acid is sourced from PubChem (CID 174250302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).