1,1-difluoro-2-[2-(4-iodophenoxy)acetyl]oxyethanesulfonate

C10H8F2IO6S- — CID 176759067

IUPAC1,1-difluoro-2-[2-(4-iodophenoxy)acetyl]oxyethanesulfonate
SMILESO=C(COc1ccc(I)cc1)OCC(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/C10H9F2IO6S/c11-10(12,20(15,16)17)6-19-9(14)5-18-8-3-1-7(13)2-4-8/h1-4H,5-6H2,(H,15,16,17)/p-1
InChIKeyKGFNGXJHWZLBIH-UHFFFAOYSA-M
MW421.14 g/mol
LogP1.35
Rot. Bonds6

About 1,1-difluoro-2-[2-(4-iodophenoxy)acetyl]oxyethanesulfonate

1,1-difluoro-2-[2-(4-iodophenoxy)acetyl]oxyethanesulfonate (PubChem CID 176759067) has the molecular formula C10H8F2IO6S- and a molecular weight of 421.14 g/mol. Its IUPAC name is 1,1-difluoro-2-[2-(4-iodophenoxy)acetyl]oxyethanesulfonate.

Molecular Properties

Compound Name1,1-difluoro-2-[2-(4-iodophenoxy)acetyl]oxyethanesulfonate
PubChem CID176759067
Molecular FormulaC10H8F2IO6S-
Molecular Weight421.14 g/mol
Exact Mass420.91
IUPAC Name1,1-difluoro-2-[2-(4-iodophenoxy)acetyl]oxyethanesulfonate
SMILESO=C(COc1ccc(I)cc1)OCC(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/C10H9F2IO6S/c11-10(12,20(15,16)17)6-19-9(14)5-18-8-3-1-7(13)2-4-8/h1-4H,5-6H2,(H,15,16,17)/p-1
InChIKeyKGFNGXJHWZLBIH-UHFFFAOYSA-M
XLogP1.35
TPSA92.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.14
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

2-[2-(4-diphenylsulfoniophenoxy)acetyl]oxy-1,1-difluoroethanesulfonate
CID 154594594
[4-[2-(2,2-difluoro-2-sulfoethoxy)-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 154594595
4-[2-(4-iodophenoxy)-2-oxoethoxy]benzenesulfonate
CID 170531150
sodium;1,1-difluoro-2-(2-phenoxyacetyl)oxyethanesulfonic acid;hydride
CID 173069557
benzyl 2-(4-iodophenoxy)acetate
CID 70249415
1,1-difluoro-2-[4-[(4-hydroxyphenyl)-phenylsulfonio]phenoxy]ethanesulfonate
CID 154594518
2,2,2-trifluoroethoxymethyl 2-(4-aminophenoxy)acetate
CID 106705737
bis(4-methoxyphenyl)-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium;trifluoromethanesulfonate
CID 22901802
2-[2,4-bis[(2,3,5-triiodobenzoyl)oxy]benzoyl]oxy-1,1-difluoroethanesulfonate
CID 140828227
1-(4-iodophenoxy)-3,3-dimethylbutan-2-one
CID 60626826
1,1-difluoro-2-(4-prop-2-enoyloxybenzoyl)oxyethanesulfonate
CID 59283781
1,1-difluoro-2-pentanoyloxyethanesulfonate
CID 59185150

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-[2-(4-iodophenoxy)acetyl]oxyethanesulfonate?
The IUPAC name of 1,1-difluoro-2-[2-(4-iodophenoxy)acetyl]oxyethanesulfonate (CID 176759067) is 1,1-difluoro-2-[2-(4-iodophenoxy)acetyl]oxyethanesulfonate.
What is the SMILES notation for 1,1-difluoro-2-[2-(4-iodophenoxy)acetyl]oxyethanesulfonate?
The canonical SMILES for 1,1-difluoro-2-[2-(4-iodophenoxy)acetyl]oxyethanesulfonate is O=C(COc1ccc(I)cc1)OCC(F)(F)S(=O)(=O)[O-].
What is the InChIKey of 1,1-difluoro-2-[2-(4-iodophenoxy)acetyl]oxyethanesulfonate?
The InChIKey is KGFNGXJHWZLBIH-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H9F2IO6S/c11-10(12,20(15,16)17)6-19-9(14)5-18-8-3-1-7(13)2-4-8/h1-4H,5-6H2,(H,15,16,17)/p-1.
What are the key properties of 1,1-difluoro-2-[2-(4-iodophenoxy)acetyl]oxyethanesulfonate?
1,1-difluoro-2-[2-(4-iodophenoxy)acetyl]oxyethanesulfonate has a molecular weight of 421.14 g/mol, XLogP of 1.35, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-[2-(4-iodophenoxy)acetyl]oxyethanesulfonate is sourced from PubChem (CID 176759067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).