1,1-difluoro-2-(3-hydroxy-2-iodophenoxy)ethanesulfonic acid

C8H7F2IO5S — CID 134237661

IUPAC1,1-difluoro-2-(3-hydroxy-2-iodophenoxy)ethanesulfonic acid
SMILESO=S(=O)(O)C(F)(F)COc1cccc(O)c1I
InChIInChI=1S/C8H7F2IO5S/c9-8(10,17(13,14)15)4-16-6-3-1-2-5(12)7(6)11/h1-3,12H,4H2,(H,13,14,15)
InChIKeyWBVJINCHTFYFPP-UHFFFAOYSA-N
MW380.11 g/mol
LogP1.86
Rot. Bonds4

About 1,1-difluoro-2-(3-hydroxy-2-iodophenoxy)ethanesulfonic acid

1,1-difluoro-2-(3-hydroxy-2-iodophenoxy)ethanesulfonic acid (PubChem CID 134237661) has the molecular formula C8H7F2IO5S and a molecular weight of 380.11 g/mol. Its IUPAC name is 1,1-difluoro-2-(3-hydroxy-2-iodophenoxy)ethanesulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-(3-hydroxy-2-iodophenoxy)ethanesulfonic acid
PubChem CID134237661
Molecular FormulaC8H7F2IO5S
Molecular Weight380.11 g/mol
Exact Mass379.90
IUPAC Name1,1-difluoro-2-(3-hydroxy-2-iodophenoxy)ethanesulfonic acid
SMILESO=S(=O)(O)C(F)(F)COc1cccc(O)c1I
InChIInChI=1S/C8H7F2IO5S/c9-8(10,17(13,14)15)4-16-6-3-1-2-5(12)7(6)11/h1-3,12H,4H2,(H,13,14,15)
InChIKeyWBVJINCHTFYFPP-UHFFFAOYSA-N
XLogP1.86
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.11
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3-hydroxy-2-iodophenyl) trifluoromethanesulfonate
CID 86221831
1,1-difluoro-2-phenoxyethanesulfonic acid
CID 129070528
1,1-difluoro-2-(5-hydroxy-2,4-diiodobenzoyl)oxyethanesulfonic acid
CID 176755639
sodium;1,1-difluoro-2-(2-phenoxyacetyl)oxyethanesulfonic acid;hydride
CID 173069557
1,1-difluoro-2-(2-oxo-3-phenylpropanoyl)oxyethanesulfonic acid
CID 159099558
2-(2,3-diiodo-4-prop-1-en-2-ylbenzoyl)oxy-1,1-difluoroethanesulfonic acid
CID 170225303
[4-[2-(2,2-difluoro-2-sulfoethoxy)-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 154594595
1,1-difluoro-2-(2-phenylacetyl)oxyethanesulfonic acid
CID 59318562
1,1-difluoro-2-(2-oxo-2-phenylacetyl)oxyethanesulfonic acid
CID 159099553
2-[2-(4-ethenyl-2-hydroxy-3,6-diiodophenoxy)acetyl]oxy-1,1-difluoroethanesulfonic acid
CID 176838586
benzene;trifluoromethanesulfonic acid
CID 87157881
2,6-bis(2,2,2-trifluoroethoxy)benzoic acid
CID 21493157

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-(3-hydroxy-2-iodophenoxy)ethanesulfonic acid?
The IUPAC name of 1,1-difluoro-2-(3-hydroxy-2-iodophenoxy)ethanesulfonic acid (CID 134237661) is 1,1-difluoro-2-(3-hydroxy-2-iodophenoxy)ethanesulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-(3-hydroxy-2-iodophenoxy)ethanesulfonic acid?
The canonical SMILES for 1,1-difluoro-2-(3-hydroxy-2-iodophenoxy)ethanesulfonic acid is O=S(=O)(O)C(F)(F)COc1cccc(O)c1I.
What is the InChIKey of 1,1-difluoro-2-(3-hydroxy-2-iodophenoxy)ethanesulfonic acid?
The InChIKey is WBVJINCHTFYFPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F2IO5S/c9-8(10,17(13,14)15)4-16-6-3-1-2-5(12)7(6)11/h1-3,12H,4H2,(H,13,14,15).
What are the key properties of 1,1-difluoro-2-(3-hydroxy-2-iodophenoxy)ethanesulfonic acid?
1,1-difluoro-2-(3-hydroxy-2-iodophenoxy)ethanesulfonic acid has a molecular weight of 380.11 g/mol, XLogP of 1.86, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-(3-hydroxy-2-iodophenoxy)ethanesulfonic acid is sourced from PubChem (CID 134237661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).