1,1-difluoro-2-hydroxy-2-oxoethanesulfonate

C2HF2O5S- — CID 58903308

IUPAC1,1-difluoro-2-hydroxy-2-oxoethanesulfonate
SMILESO=C(O)C(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/C2H2F2O5S/c3-2(4,1(5)6)10(7,8)9/h(H,5,6)(H,7,8,9)/p-1
InChIKeyYIBFJCKIOIVKIU-UHFFFAOYSA-M
MW175.09 g/mol
LogP-0.79
Rot. Bonds2

About 1,1-difluoro-2-hydroxy-2-oxoethanesulfonate

1,1-difluoro-2-hydroxy-2-oxoethanesulfonate (PubChem CID 58903308) has the molecular formula C2HF2O5S- and a molecular weight of 175.09 g/mol. Its IUPAC name is 1,1-difluoro-2-hydroxy-2-oxoethanesulfonate.

Molecular Properties

Compound Name1,1-difluoro-2-hydroxy-2-oxoethanesulfonate
PubChem CID58903308
Molecular FormulaC2HF2O5S-
Molecular Weight175.09 g/mol
Exact Mass174.95
IUPAC Name1,1-difluoro-2-hydroxy-2-oxoethanesulfonate
SMILESO=C(O)C(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/C2H2F2O5S/c3-2(4,1(5)6)10(7,8)9/h(H,5,6)(H,7,8,9)/p-1
InChIKeyYIBFJCKIOIVKIU-UHFFFAOYSA-M
XLogP-0.79
TPSA94.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.09
LogP ≤ 5-0.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,1,2,2-tetrafluoro-3-hydroxy-3-oxopropane-1-sulfonate
CID 155631885
dilithium;hydride;trifluoromethanesulfonate
CID 173362891
pentakis(trifluoromethanesulfonate);vanadium
CID 140617079
scandium(3+);bis(trifluoromethanesulfonate)
CID 135121751
CID 170997250
CID 170997250
dodecakis(cerium(3+));(trifluoromethanesulfonate)
CID 173221749
dimethylalumanylium;trifluoromethanesulfonate
CID 16688558
potassium;2,2-difluoro-2-fluorosulfonylacetic acid;hydride
CID 174884700
copper;bis(trifluoromethanesulfonate);trihydrate
CID 140682148
scandium(3+);tris(trifluoromethanesulfonate);hydrate
CID 134128705
oxygen(2-);bis(trifluoromethanesulfonate);zirconium(4+)
CID 24866233
lanthanum(3+);tris(trifluoromethanesulfonate);hydrate
CID 71311383

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-hydroxy-2-oxoethanesulfonate?
The IUPAC name of 1,1-difluoro-2-hydroxy-2-oxoethanesulfonate (CID 58903308) is 1,1-difluoro-2-hydroxy-2-oxoethanesulfonate.
What is the SMILES notation for 1,1-difluoro-2-hydroxy-2-oxoethanesulfonate?
The canonical SMILES for 1,1-difluoro-2-hydroxy-2-oxoethanesulfonate is O=C(O)C(F)(F)S(=O)(=O)[O-].
What is the InChIKey of 1,1-difluoro-2-hydroxy-2-oxoethanesulfonate?
The InChIKey is YIBFJCKIOIVKIU-UHFFFAOYSA-M. The full InChI is InChI=1S/C2H2F2O5S/c3-2(4,1(5)6)10(7,8)9/h(H,5,6)(H,7,8,9)/p-1.
What are the key properties of 1,1-difluoro-2-hydroxy-2-oxoethanesulfonate?
1,1-difluoro-2-hydroxy-2-oxoethanesulfonate has a molecular weight of 175.09 g/mol, XLogP of -0.79, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-hydroxy-2-oxoethanesulfonate is sourced from PubChem (CID 58903308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).