1,1-difluoro-2-(2-imidazol-1-yl-2-oxoethoxy)-2-oxoethanesulfonate

C7H5F2N2O6S- — CID 58400477

IUPAC1,1-difluoro-2-(2-imidazol-1-yl-2-oxoethoxy)-2-oxoethanesulfonate
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)/p-1
InChIKeyGFAXKQWRKQEGJY-UHFFFAOYSA-M
MW283.19 g/mol
LogP-0.80
Rot. Bonds4

About 1,1-difluoro-2-(2-imidazol-1-yl-2-oxoethoxy)-2-oxoethanesulfonate

1,1-difluoro-2-(2-imidazol-1-yl-2-oxoethoxy)-2-oxoethanesulfonate (PubChem CID 58400477) has the molecular formula C7H5F2N2O6S- and a molecular weight of 283.19 g/mol. Its IUPAC name is 1,1-difluoro-2-(2-imidazol-1-yl-2-oxoethoxy)-2-oxoethanesulfonate.

Molecular Properties

Compound Name1,1-difluoro-2-(2-imidazol-1-yl-2-oxoethoxy)-2-oxoethanesulfonate
PubChem CID58400477
Molecular FormulaC7H5F2N2O6S-
Molecular Weight283.19 g/mol
Exact Mass282.98
IUPAC Name1,1-difluoro-2-(2-imidazol-1-yl-2-oxoethoxy)-2-oxoethanesulfonate
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)/p-1
InChIKeyGFAXKQWRKQEGJY-UHFFFAOYSA-M
XLogP-0.80
TPSA118.39 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.19
LogP ≤ 5-0.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-(2-imidazol-1-yl-2-oxoethoxy)-2-oxoethanesulfonate?
The IUPAC name of 1,1-difluoro-2-(2-imidazol-1-yl-2-oxoethoxy)-2-oxoethanesulfonate (CID 58400477) is 1,1-difluoro-2-(2-imidazol-1-yl-2-oxoethoxy)-2-oxoethanesulfonate.
What is the SMILES notation for 1,1-difluoro-2-(2-imidazol-1-yl-2-oxoethoxy)-2-oxoethanesulfonate?
The canonical SMILES for 1,1-difluoro-2-(2-imidazol-1-yl-2-oxoethoxy)-2-oxoethanesulfonate 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-oxoethanesulfonate?
The InChIKey is GFAXKQWRKQEGJY-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 1,1-difluoro-2-(2-imidazol-1-yl-2-oxoethoxy)-2-oxoethanesulfonate?
1,1-difluoro-2-(2-imidazol-1-yl-2-oxoethoxy)-2-oxoethanesulfonate has a molecular weight of 283.19 g/mol, XLogP of -0.80, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-(2-imidazol-1-yl-2-oxoethoxy)-2-oxoethanesulfonate is sourced from PubChem (CID 58400477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).