4-oxo-3-sulfo-4-sulfooxybutanoic acid

C4H6O10S2 — CID 57247480

IUPAC4-oxo-3-sulfo-4-sulfooxybutanoic acid
SMILESO=C(O)CC(C(=O)OS(=O)(=O)O)S(=O)(=O)O
InChIInChI=1S/C4H6O10S2/c5-3(6)1-2(15(8,9)10)4(7)14-16(11,12)13/h2H,1H2,(H,5,6)(H,8,9,10)(H,11,12,13)
InChIKeyRJRWBMJAHMOKFK-UHFFFAOYSA-N
MW278.22 g/mol
LogP-1.94
Rot. Bonds5

About 4-oxo-3-sulfo-4-sulfooxybutanoic acid

4-oxo-3-sulfo-4-sulfooxybutanoic acid (PubChem CID 57247480) has the molecular formula C4H6O10S2 and a molecular weight of 278.22 g/mol. Its IUPAC name is 4-oxo-3-sulfo-4-sulfooxybutanoic acid.

Molecular Properties

Compound Name4-oxo-3-sulfo-4-sulfooxybutanoic acid
PubChem CID57247480
Molecular FormulaC4H6O10S2
Molecular Weight278.22 g/mol
Exact Mass277.94
IUPAC Name4-oxo-3-sulfo-4-sulfooxybutanoic acid
SMILESO=C(O)CC(C(=O)OS(=O)(=O)O)S(=O)(=O)O
InChIInChI=1S/C4H6O10S2/c5-3(6)1-2(15(8,9)10)4(7)14-16(11,12)13/h2H,1H2,(H,5,6)(H,8,9,10)(H,11,12,13)
InChIKeyRJRWBMJAHMOKFK-UHFFFAOYSA-N
XLogP-1.94
TPSA172.34 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.22
LogP ≤ 5-1.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-(2,2-dihydroxyethoxy)-4-oxo-3-sulfobutanoic acid
CID 139833959
2-sulfobutanedioic acid;hydrate
CID 87187855
potassium;hydride;2-sulfobutanedioic acid
CID 173197982
4-(2,3-dimethylbutan-2-yloxy)-4-oxo-3-sulfobutanoic acid
CID 87611121
cyanamide;2-sulfobutanedioic acid
CID 172826907
4-(4-methylpentoxy)-4-oxo-3-sulfobutanoic acid
CID 22463796
propane-1,2-diamine;bis(2-sulfobutanedioic acid)
CID 23212052
4-amino-4-oxobutanoic acid;2-sulfobutanedioic acid
CID 157095535
4-(1,2,2,3,3,4,4-heptafluorobutoxy)-4-oxo-3-sulfobutanoic acid
CID 22157918
2-aminoethanesulfonic acid;methane;2-sulfobutanedioic acid
CID 174886730
disodium;hydride;phosphoric acid;2-sulfobutanedioic acid
CID 174265305
prop-2-enoic acid;2-sulfobutanedioic acid
CID 88775821

Frequently Asked Questions

What is the IUPAC name of 4-oxo-3-sulfo-4-sulfooxybutanoic acid?
The IUPAC name of 4-oxo-3-sulfo-4-sulfooxybutanoic acid (CID 57247480) is 4-oxo-3-sulfo-4-sulfooxybutanoic acid.
What is the SMILES notation for 4-oxo-3-sulfo-4-sulfooxybutanoic acid?
The canonical SMILES for 4-oxo-3-sulfo-4-sulfooxybutanoic acid is O=C(O)CC(C(=O)OS(=O)(=O)O)S(=O)(=O)O.
What is the InChIKey of 4-oxo-3-sulfo-4-sulfooxybutanoic acid?
The InChIKey is RJRWBMJAHMOKFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O10S2/c5-3(6)1-2(15(8,9)10)4(7)14-16(11,12)13/h2H,1H2,(H,5,6)(H,8,9,10)(H,11,12,13).
What are the key properties of 4-oxo-3-sulfo-4-sulfooxybutanoic acid?
4-oxo-3-sulfo-4-sulfooxybutanoic acid has a molecular weight of 278.22 g/mol, XLogP of -1.94, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-3-sulfo-4-sulfooxybutanoic acid is sourced from PubChem (CID 57247480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).