2,2-difluoro-2-sulfoacetate

C2HF2O5S- — CID 86645255

IUPAC2,2-difluoro-2-sulfoacetate
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-1.78
Rot. Bonds2

About 2,2-difluoro-2-sulfoacetate

2,2-difluoro-2-sulfoacetate (PubChem CID 86645255) has the molecular formula C2HF2O5S- and a molecular weight of 175.09 g/mol. Its IUPAC name is 2,2-difluoro-2-sulfoacetate.

Molecular Properties

Compound Name2,2-difluoro-2-sulfoacetate
PubChem CID86645255
Molecular FormulaC2HF2O5S-
Molecular Weight175.09 g/mol
Exact Mass174.95
IUPAC Name2,2-difluoro-2-sulfoacetate
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-1.78
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 ≤ 5-1.78
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

dilithium bis(2,3,3,3-tetrafluoro-2-sulfopropanoate)
CID 173154331
iodanium;silver;bis(2,2,2-trifluoroacetate)
CID 158821992
platinum;trifluoromethanesulfonic acid
CID 87655055
bis(trifluoromethanesulfonic acid);ytterbium
CID 72641674
trifluoromethanesulfonic acid;zinc
CID 45051803
osmium;bis(trifluoromethanesulfonic acid)
CID 174919112
trifluoromethanesulfonic acid;hydrofluoride
CID 87139590
2-[2-[(2,2-difluoro-2-sulfoacetyl)amino]ethylamino]-1,1-difluoro-2-oxoethanesulfonic acid
CID 89370395
bis(trifluoromethanesulfonic acid);zinc;hydrate
CID 175736701
samarium;bis(2,2,2-trifluoroacetate)
CID 22462012
magnesium bis(2,2,2-trifluoroacetate)
CID 11139550
zinc 2,2,2-trifluoroacetate
CID 22604677

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-2-sulfoacetate?
The IUPAC name of 2,2-difluoro-2-sulfoacetate (CID 86645255) is 2,2-difluoro-2-sulfoacetate.
What is the SMILES notation for 2,2-difluoro-2-sulfoacetate?
The canonical SMILES for 2,2-difluoro-2-sulfoacetate is O=C([O-])C(F)(F)S(=O)(=O)O.
What is the InChIKey of 2,2-difluoro-2-sulfoacetate?
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 2,2-difluoro-2-sulfoacetate?
2,2-difluoro-2-sulfoacetate has a molecular weight of 175.09 g/mol, XLogP of -1.78, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-2-sulfoacetate is sourced from PubChem (CID 86645255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).