2-[2-(2,2-difluoro-2-sulfoacetyl)oxyethoxy]-1,1-difluoro-2-oxoethanesulfonic acid

C6H6F4O10S2 — CID 89281089

IUPAC2-[2-(2,2-difluoro-2-sulfoacetyl)oxyethoxy]-1,1-difluoro-2-oxoethanesulfonic acid
SMILESO=C(OCCOC(=O)C(F)(F)S(=O)(=O)O)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C6H6F4O10S2/c7-5(8,21(13,14)15)3(11)19-1-2-20-4(12)6(9,10)22(16,17)18/h1-2H2,(H,13,14,15)(H,16,17,18)
InChIKeyRWTALCDNRQHJLK-UHFFFAOYSA-N
MW378.23 g/mol
LogP-0.97
Rot. Bonds7

About 2-[2-(2,2-difluoro-2-sulfoacetyl)oxyethoxy]-1,1-difluoro-2-oxoethanesulfonic acid

2-[2-(2,2-difluoro-2-sulfoacetyl)oxyethoxy]-1,1-difluoro-2-oxoethanesulfonic acid (PubChem CID 89281089) has the molecular formula C6H6F4O10S2 and a molecular weight of 378.23 g/mol. Its IUPAC name is 2-[2-(2,2-difluoro-2-sulfoacetyl)oxyethoxy]-1,1-difluoro-2-oxoethanesulfonic acid.

Molecular Properties

Compound Name2-[2-(2,2-difluoro-2-sulfoacetyl)oxyethoxy]-1,1-difluoro-2-oxoethanesulfonic acid
PubChem CID89281089
Molecular FormulaC6H6F4O10S2
Molecular Weight378.23 g/mol
Exact Mass377.93
IUPAC Name2-[2-(2,2-difluoro-2-sulfoacetyl)oxyethoxy]-1,1-difluoro-2-oxoethanesulfonic acid
SMILESO=C(OCCOC(=O)C(F)(F)S(=O)(=O)O)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C6H6F4O10S2/c7-5(8,21(13,14)15)3(11)19-1-2-20-4(12)6(9,10)22(16,17)18/h1-2H2,(H,13,14,15)(H,16,17,18)
InChIKeyRWTALCDNRQHJLK-UHFFFAOYSA-N
XLogP-0.97
TPSA161.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.23
LogP ≤ 5-0.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[2-(2,2-difluoro-2-sulfoacetyl)oxyethoxy]-1,1-difluoro-2-oxoethanesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,2-difluoro-2-sulfoacetyl)oxyethoxy]-1,1-difluoro-2-oxoethanesulfonic acid?
The IUPAC name of 2-[2-(2,2-difluoro-2-sulfoacetyl)oxyethoxy]-1,1-difluoro-2-oxoethanesulfonic acid (CID 89281089) is 2-[2-(2,2-difluoro-2-sulfoacetyl)oxyethoxy]-1,1-difluoro-2-oxoethanesulfonic acid.
What is the SMILES notation for 2-[2-(2,2-difluoro-2-sulfoacetyl)oxyethoxy]-1,1-difluoro-2-oxoethanesulfonic acid?
The canonical SMILES for 2-[2-(2,2-difluoro-2-sulfoacetyl)oxyethoxy]-1,1-difluoro-2-oxoethanesulfonic acid is O=C(OCCOC(=O)C(F)(F)S(=O)(=O)O)C(F)(F)S(=O)(=O)O.
What is the InChIKey of 2-[2-(2,2-difluoro-2-sulfoacetyl)oxyethoxy]-1,1-difluoro-2-oxoethanesulfonic acid?
The InChIKey is RWTALCDNRQHJLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6F4O10S2/c7-5(8,21(13,14)15)3(11)19-1-2-20-4(12)6(9,10)22(16,17)18/h1-2H2,(H,13,14,15)(H,16,17,18).
What are the key properties of 2-[2-(2,2-difluoro-2-sulfoacetyl)oxyethoxy]-1,1-difluoro-2-oxoethanesulfonic acid?
2-[2-(2,2-difluoro-2-sulfoacetyl)oxyethoxy]-1,1-difluoro-2-oxoethanesulfonic acid has a molecular weight of 378.23 g/mol, XLogP of -0.97, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,2-difluoro-2-sulfoacetyl)oxyethoxy]-1,1-difluoro-2-oxoethanesulfonic acid is sourced from PubChem (CID 89281089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).