4-fluorooxy-4-oxo-3-sulfobutanoic acid

C4H5FO7S — CID 22367977

IUPAC4-fluorooxy-4-oxo-3-sulfobutanoic acid
SMILESO=C(O)CC(C(=O)OF)S(=O)(=O)O
InChIInChI=1S/C4H5FO7S/c5-12-4(8)2(1-3(6)7)13(9,10)11/h2H,1H2,(H,6,7)(H,9,10,11)
InChIKeyNOFUESHXJNDFEY-UHFFFAOYSA-N
MW216.14 g/mol
LogP-0.85
Rot. Bonds4

About 4-fluorooxy-4-oxo-3-sulfobutanoic acid

4-fluorooxy-4-oxo-3-sulfobutanoic acid (PubChem CID 22367977) has the molecular formula C4H5FO7S and a molecular weight of 216.14 g/mol. Its IUPAC name is 4-fluorooxy-4-oxo-3-sulfobutanoic acid.

Molecular Properties

Compound Name4-fluorooxy-4-oxo-3-sulfobutanoic acid
PubChem CID22367977
Molecular FormulaC4H5FO7S
Molecular Weight216.14 g/mol
Exact Mass215.97
IUPAC Name4-fluorooxy-4-oxo-3-sulfobutanoic acid
SMILESO=C(O)CC(C(=O)OF)S(=O)(=O)O
InChIInChI=1S/C4H5FO7S/c5-12-4(8)2(1-3(6)7)13(9,10)11/h2H,1H2,(H,6,7)(H,9,10,11)
InChIKeyNOFUESHXJNDFEY-UHFFFAOYSA-N
XLogP-0.85
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.14
LogP ≤ 5-0.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-fluorooxy-4-oxo-3-sulfobutanoic acid with MolForge

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

Launch Full Analysis

Related Compounds

Sulfosuccinic acid monosodium salt
CID 21220
Sodium sulfosuccinate
CID 23671698
Butanedioic acid, 2-sulfo-, sodium salt (1:?)
CID 5463927
Disodium sulfosuccinate
CID 12905177
4-Sulfobutanoic acid
CID 21206169
Hydron;2-sulfobutanedioate
CID 126569211
Sodium sulfosuccinic acid
CID 86739946
Butanedioic acid, 2-sulfo-, ammonium salt (1:1)
CID 115799
Sulfosuccinic acid, monopotassium salt
CID 23693795
Butansaure Sulfonsaure
CID 423755
2,3-Dicarboxypropylsulfonic acid
CID 21559778
Sulpho-succinate-water
CID 87187855

Frequently Asked Questions

What is the IUPAC name of 4-fluorooxy-4-oxo-3-sulfobutanoic acid?
The IUPAC name of 4-fluorooxy-4-oxo-3-sulfobutanoic acid (CID 22367977) is 4-fluorooxy-4-oxo-3-sulfobutanoic acid.
What is the SMILES notation for 4-fluorooxy-4-oxo-3-sulfobutanoic acid?
The canonical SMILES for 4-fluorooxy-4-oxo-3-sulfobutanoic acid is O=C(O)CC(C(=O)OF)S(=O)(=O)O.
What is the InChIKey of 4-fluorooxy-4-oxo-3-sulfobutanoic acid?
The InChIKey is NOFUESHXJNDFEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5FO7S/c5-12-4(8)2(1-3(6)7)13(9,10)11/h2H,1H2,(H,6,7)(H,9,10,11).
What are the key properties of 4-fluorooxy-4-oxo-3-sulfobutanoic acid?
4-fluorooxy-4-oxo-3-sulfobutanoic acid has a molecular weight of 216.14 g/mol, XLogP of -0.85, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluorooxy-4-oxo-3-sulfobutanoic acid is sourced from PubChem (CID 22367977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).