2-[4-(2,5-dioxopyrrol-1-yl)phenoxy]-1,1-difluoro-2-oxoethanesulfonic acid

C12H7F2NO7S — CID 167356447

IUPAC2-[4-(2,5-dioxopyrrol-1-yl)phenoxy]-1,1-difluoro-2-oxoethanesulfonic acid
SMILESO=C1C=CC(=O)N1c1ccc(OC(=O)C(F)(F)S(=O)(=O)O)cc1
InChIInChI=1S/C12H7F2NO7S/c13-12(14,23(19,20)21)11(18)22-8-3-1-7(2-4-8)15-9(16)5-6-10(15)17/h1-6H,(H,19,20,21)
InChIKeyWEOGCJFGYNVKAG-UHFFFAOYSA-N
MW347.25 g/mol
LogP0.50
Rot. Bonds4

About 2-[4-(2,5-dioxopyrrol-1-yl)phenoxy]-1,1-difluoro-2-oxoethanesulfonic acid

2-[4-(2,5-dioxopyrrol-1-yl)phenoxy]-1,1-difluoro-2-oxoethanesulfonic acid (PubChem CID 167356447) has the molecular formula C12H7F2NO7S and a molecular weight of 347.25 g/mol. Its IUPAC name is 2-[4-(2,5-dioxopyrrol-1-yl)phenoxy]-1,1-difluoro-2-oxoethanesulfonic acid.

Molecular Properties

Compound Name2-[4-(2,5-dioxopyrrol-1-yl)phenoxy]-1,1-difluoro-2-oxoethanesulfonic acid
PubChem CID167356447
Molecular FormulaC12H7F2NO7S
Molecular Weight347.25 g/mol
Exact Mass346.99
IUPAC Name2-[4-(2,5-dioxopyrrol-1-yl)phenoxy]-1,1-difluoro-2-oxoethanesulfonic acid
SMILESO=C1C=CC(=O)N1c1ccc(OC(=O)C(F)(F)S(=O)(=O)O)cc1
InChIInChI=1S/C12H7F2NO7S/c13-12(14,23(19,20)21)11(18)22-8-3-1-7(2-4-8)15-9(16)5-6-10(15)17/h1-6H,(H,19,20,21)
InChIKeyWEOGCJFGYNVKAG-UHFFFAOYSA-N
XLogP0.50
TPSA118.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.25
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(4-ethylphenoxy)-1,1-difluoro-2-oxoethanesulfonic acid
CID 140653925
[4-(2,5-dioxopyrrol-1-yl)phenyl] 4-(2,5-dioxopyrrol-1-yl)benzoate
CID 102372975
[4-[4-(2,5-dioxopyrrol-1-yl)phenyl]phenyl] 4-(2,5-dioxopyrrol-1-yl)benzoate
CID 138624190
[4-(2,5-dioxopyrrol-1-yl)phenyl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 146213784
[4-(2,5-dioxopyrrol-1-yl)phenyl] 3,5-dihydroxybenzoate
CID 58252778
(Z)-but-2-enedioic acid;[4-(2,5-dioxopyrrol-1-yl)phenyl] acetate
CID 172764746
1,1-difluoro-2-oxo-2-[4-(2,3,5-trimethylbenzoyl)oxyphenoxy]ethanesulfonic acid
CID 159370302
1-[4-[4-[4-(2,5-dioxopyrrol-1-yl)phenoxy]-2,3-bis(trifluoromethyl)phenoxy]phenyl]pyrrole-2,5-dione
CID 141170020
1,1-difluoro-2-(4-hydroxy-3,5-diiodophenoxy)-2-oxoethanesulfonic acid
CID 174250302
[4-(2,5-dioxopyrrol-1-yl)phenyl]sulfonyl-(trifluoromethylsulfonyl)azanide
CID 102155742
[4-(2-methylidene-5-oxopyrrol-1-yl)phenyl] 4-(trifluoromethyl)benzoate
CID 126516822
1,1-difluoro-2-[4-(4-iodo-2-methylphenoxy)phenoxy]-2-oxoethanesulfonic acid
CID 167060607

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,5-dioxopyrrol-1-yl)phenoxy]-1,1-difluoro-2-oxoethanesulfonic acid?
The IUPAC name of 2-[4-(2,5-dioxopyrrol-1-yl)phenoxy]-1,1-difluoro-2-oxoethanesulfonic acid (CID 167356447) is 2-[4-(2,5-dioxopyrrol-1-yl)phenoxy]-1,1-difluoro-2-oxoethanesulfonic acid.
What is the SMILES notation for 2-[4-(2,5-dioxopyrrol-1-yl)phenoxy]-1,1-difluoro-2-oxoethanesulfonic acid?
The canonical SMILES for 2-[4-(2,5-dioxopyrrol-1-yl)phenoxy]-1,1-difluoro-2-oxoethanesulfonic acid is O=C1C=CC(=O)N1c1ccc(OC(=O)C(F)(F)S(=O)(=O)O)cc1.
What is the InChIKey of 2-[4-(2,5-dioxopyrrol-1-yl)phenoxy]-1,1-difluoro-2-oxoethanesulfonic acid?
The InChIKey is WEOGCJFGYNVKAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7F2NO7S/c13-12(14,23(19,20)21)11(18)22-8-3-1-7(2-4-8)15-9(16)5-6-10(15)17/h1-6H,(H,19,20,21).
What are the key properties of 2-[4-(2,5-dioxopyrrol-1-yl)phenoxy]-1,1-difluoro-2-oxoethanesulfonic acid?
2-[4-(2,5-dioxopyrrol-1-yl)phenoxy]-1,1-difluoro-2-oxoethanesulfonic acid has a molecular weight of 347.25 g/mol, XLogP of 0.50, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,5-dioxopyrrol-1-yl)phenoxy]-1,1-difluoro-2-oxoethanesulfonic acid is sourced from PubChem (CID 167356447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).