sodium 2-fluoro-2-sulfoacetate

C2H2FNaO5S — CID 141149406

IUPACsodium 2-fluoro-2-sulfoacetate
SMILESO=C([O-])C(F)S(=O)(=O)O.[Na+]
InChIInChI=1S/C2H3FO5S.Na/c3-1(2(4)5)9(6,7)8;/h1H,(H,4,5)(H,6,7,8);/q;+1/p-1
InChIKeyOYKHXBCABYZLQH-UHFFFAOYSA-M
MW180.09 g/mol
LogP-5.08
Rot. Bonds2

About sodium 2-fluoro-2-sulfoacetate

sodium 2-fluoro-2-sulfoacetate (PubChem CID 141149406) has the molecular formula C2H2FNaO5S and a molecular weight of 180.09 g/mol. Its IUPAC name is sodium 2-fluoro-2-sulfoacetate.

Molecular Properties

Compound Namesodium 2-fluoro-2-sulfoacetate
PubChem CID141149406
Molecular FormulaC2H2FNaO5S
Molecular Weight180.09 g/mol
Exact Mass179.95
IUPAC Namesodium 2-fluoro-2-sulfoacetate
SMILESO=C([O-])C(F)S(=O)(=O)O.[Na+]
InChIInChI=1S/C2H3FO5S.Na/c3-1(2(4)5)9(6,7)8;/h1H,(H,4,5)(H,6,7,8);/q;+1/p-1
InChIKeyOYKHXBCABYZLQH-UHFFFAOYSA-M
XLogP-5.08
TPSA94.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.09
LogP ≤ 5-5.08
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

sodium;2-fluoro-2-fluorooxysulfonylacetic acid;hydride
CID 175414468
disodium;2-sulfinato-2-sulfoacetate
CID 141231342
copper;difluoromethanesulfonic acid
CID 174361368
lithium;sodium;(2S,3R,4S,5R)-2,3,4,5-tetrahydroxyhexanedioate
CID 140580975
dilithium;2-(difluoromethyl)propanedioate
CID 175268272
potassium;sodium;2-sulfobutanedioate
CID 159603821
sodium;hydrogen peroxide;hydrogen sulfate
CID 159927283
1,2,3-trifluoroprop-2-ene-1-sulfonic acid
CID 173093904
2,3-dihydroxybutanedioate;iron(6+);disulfate
CID 172847338
dicalcium;2,3-dihydroxybutanedioate;sulfate
CID 175489646
sodium;2,3-dihydroxybutanedioate;nickel(2+)
CID 159221608
magnesium;disodium;2,3-dihydroxybutanedioate;(2R,3R)-2,3-dihydroxybutanedioate
CID 6452716

Frequently Asked Questions

What is the IUPAC name of sodium 2-fluoro-2-sulfoacetate?
The IUPAC name of sodium 2-fluoro-2-sulfoacetate (CID 141149406) is sodium 2-fluoro-2-sulfoacetate.
What is the SMILES notation for sodium 2-fluoro-2-sulfoacetate?
The canonical SMILES for sodium 2-fluoro-2-sulfoacetate is O=C([O-])C(F)S(=O)(=O)O.[Na+].
What is the InChIKey of sodium 2-fluoro-2-sulfoacetate?
The InChIKey is OYKHXBCABYZLQH-UHFFFAOYSA-M. The full InChI is InChI=1S/C2H3FO5S.Na/c3-1(2(4)5)9(6,7)8;/h1H,(H,4,5)(H,6,7,8);/q;+1/p-1.
What are the key properties of sodium 2-fluoro-2-sulfoacetate?
sodium 2-fluoro-2-sulfoacetate has a molecular weight of 180.09 g/mol, XLogP of -5.08, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-fluoro-2-sulfoacetate is sourced from PubChem (CID 141149406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).