1,1-difluoro-2-(2-imidazol-1-yl-2-oxoethoxy)-2-oxoethanesulfonic acid

C7H6F2N2O6S — CID 58400478

IUPAC1,1-difluoro-2-(2-imidazol-1-yl-2-oxoethoxy)-2-oxoethanesulfonic acid
SMILESO=C(COC(=O)C(F)(F)S(=O)(=O)O)n1ccnc1
InChIInChI=1S/C7H6F2N2O6S/c8-7(9,18(14,15)16)6(13)17-3-5(12)11-2-1-10-4-11/h1-2,4H,3H2,(H,14,15,16)
InChIKeyGFAXKQWRKQEGJY-UHFFFAOYSA-N
MW284.20 g/mol
LogP-0.45
Rot. Bonds4

About 1,1-difluoro-2-(2-imidazol-1-yl-2-oxoethoxy)-2-oxoethanesulfonic acid

1,1-difluoro-2-(2-imidazol-1-yl-2-oxoethoxy)-2-oxoethanesulfonic acid (PubChem CID 58400478) has the molecular formula C7H6F2N2O6S and a molecular weight of 284.20 g/mol. Its IUPAC name is 1,1-difluoro-2-(2-imidazol-1-yl-2-oxoethoxy)-2-oxoethanesulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-(2-imidazol-1-yl-2-oxoethoxy)-2-oxoethanesulfonic acid
PubChem CID58400478
Molecular FormulaC7H6F2N2O6S
Molecular Weight284.20 g/mol
Exact Mass283.99
IUPAC Name1,1-difluoro-2-(2-imidazol-1-yl-2-oxoethoxy)-2-oxoethanesulfonic acid
SMILESO=C(COC(=O)C(F)(F)S(=O)(=O)O)n1ccnc1
InChIInChI=1S/C7H6F2N2O6S/c8-7(9,18(14,15)16)6(13)17-3-5(12)11-2-1-10-4-11/h1-2,4H,3H2,(H,14,15,16)
InChIKeyGFAXKQWRKQEGJY-UHFFFAOYSA-N
XLogP-0.45
TPSA115.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.20
LogP ≤ 5-0.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1,1-difluoro-2-(2-imidazol-1-yl-2-oxoethoxy)-2-oxoethanesulfonate
CID 58400477
2-(2-imidazol-1-yl-2-oxoethoxy)acetic acid
CID 53215757
1,1-difluoro-2-[[3-(imidazole-1-carbonyloxy)-1-adamantyl]oxy]-2-oxoethanesulfonic acid
CID 88863070
2-(4-fluorophenoxy)-1-imidazol-1-ylethanone
CID 82114299
1,6-di(imidazol-1-yl)hexane-1,6-dione
CID 14413796
4-(3,3-difluoro-3-sulfanylprop-1-en-2-yl)oxy-1-imidazol-1-ylbutan-1-one
CID 163596553
1,12-di(imidazol-1-yl)dodecane-1,12-dione
CID 14413802
4,4,4-trifluorobutyl imidazole-1-carboxylate
CID 71419641
(2-oxo-2-pyrrolidin-1-ylethyl) imidazole-1-carboxylate
CID 134348666
4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-1-imidazol-1-ylundecan-1-one
CID 14151128
2-fluoro-1-imidazol-1-yl-2-methylpropan-1-one
CID 146826103
(4-imidazol-1-yl-4-oxobutan-2-yl) carbamate
CID 175422080

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-(2-imidazol-1-yl-2-oxoethoxy)-2-oxoethanesulfonic acid?
The IUPAC name of 1,1-difluoro-2-(2-imidazol-1-yl-2-oxoethoxy)-2-oxoethanesulfonic acid (CID 58400478) is 1,1-difluoro-2-(2-imidazol-1-yl-2-oxoethoxy)-2-oxoethanesulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-(2-imidazol-1-yl-2-oxoethoxy)-2-oxoethanesulfonic acid?
The canonical SMILES for 1,1-difluoro-2-(2-imidazol-1-yl-2-oxoethoxy)-2-oxoethanesulfonic acid is O=C(COC(=O)C(F)(F)S(=O)(=O)O)n1ccnc1.
What is the InChIKey of 1,1-difluoro-2-(2-imidazol-1-yl-2-oxoethoxy)-2-oxoethanesulfonic acid?
The InChIKey is GFAXKQWRKQEGJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6F2N2O6S/c8-7(9,18(14,15)16)6(13)17-3-5(12)11-2-1-10-4-11/h1-2,4H,3H2,(H,14,15,16).
What are the key properties of 1,1-difluoro-2-(2-imidazol-1-yl-2-oxoethoxy)-2-oxoethanesulfonic acid?
1,1-difluoro-2-(2-imidazol-1-yl-2-oxoethoxy)-2-oxoethanesulfonic acid has a molecular weight of 284.20 g/mol, XLogP of -0.45, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-(2-imidazol-1-yl-2-oxoethoxy)-2-oxoethanesulfonic acid is sourced from PubChem (CID 58400478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).