1,1-difluoro-2-(2-hydroxyoxolan-3-yl)oxy-2-oxoethanesulfonic acid

C6H8F2O7S — CID 146727546

IUPAC1,1-difluoro-2-(2-hydroxyoxolan-3-yl)oxy-2-oxoethanesulfonic acid
SMILESO=C(OC1CCOC1O)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C6H8F2O7S/c7-6(8,16(11,12)13)5(10)15-3-1-2-14-4(3)9/h3-4,9H,1-2H2,(H,11,12,13)
InChIKeyRGTXTRZEZLAHCW-UHFFFAOYSA-N
MW262.19 g/mol
LogP-0.88
Rot. Bonds3

About 1,1-difluoro-2-(2-hydroxyoxolan-3-yl)oxy-2-oxoethanesulfonic acid

1,1-difluoro-2-(2-hydroxyoxolan-3-yl)oxy-2-oxoethanesulfonic acid (PubChem CID 146727546) has the molecular formula C6H8F2O7S and a molecular weight of 262.19 g/mol. Its IUPAC name is 1,1-difluoro-2-(2-hydroxyoxolan-3-yl)oxy-2-oxoethanesulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-(2-hydroxyoxolan-3-yl)oxy-2-oxoethanesulfonic acid
PubChem CID146727546
Molecular FormulaC6H8F2O7S
Molecular Weight262.19 g/mol
Exact Mass262.00
IUPAC Name1,1-difluoro-2-(2-hydroxyoxolan-3-yl)oxy-2-oxoethanesulfonic acid
SMILESO=C(OC1CCOC1O)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C6H8F2O7S/c7-6(8,16(11,12)13)5(10)15-3-1-2-14-4(3)9/h3-4,9H,1-2H2,(H,11,12,13)
InChIKeyRGTXTRZEZLAHCW-UHFFFAOYSA-N
XLogP-0.88
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.19
LogP ≤ 5-0.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-hydroxyoxolan-3-yl)oxy-2-oxoethanesulfonic acid?
The IUPAC name of 1,1-difluoro-2-(2-hydroxyoxolan-3-yl)oxy-2-oxoethanesulfonic acid (CID 146727546) is 1,1-difluoro-2-(2-hydroxyoxolan-3-yl)oxy-2-oxoethanesulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-(2-hydroxyoxolan-3-yl)oxy-2-oxoethanesulfonic acid?
The canonical SMILES for 1,1-difluoro-2-(2-hydroxyoxolan-3-yl)oxy-2-oxoethanesulfonic acid is O=C(OC1CCOC1O)C(F)(F)S(=O)(=O)O.
What is the InChIKey of 1,1-difluoro-2-(2-hydroxyoxolan-3-yl)oxy-2-oxoethanesulfonic acid?
The InChIKey is RGTXTRZEZLAHCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8F2O7S/c7-6(8,16(11,12)13)5(10)15-3-1-2-14-4(3)9/h3-4,9H,1-2H2,(H,11,12,13).
What are the key properties of 1,1-difluoro-2-(2-hydroxyoxolan-3-yl)oxy-2-oxoethanesulfonic acid?
1,1-difluoro-2-(2-hydroxyoxolan-3-yl)oxy-2-oxoethanesulfonic acid has a molecular weight of 262.19 g/mol, XLogP of -0.88, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-(2-hydroxyoxolan-3-yl)oxy-2-oxoethanesulfonic acid is sourced from PubChem (CID 146727546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).