1-oxobutane-2,3-disulfonic acid

C4H8O7S2 — CID 87428047

IUPAC1-oxobutane-2,3-disulfonic acid
SMILESCC(C(C=O)S(=O)(=O)O)S(=O)(=O)O
InChIInChI=1S/C4H8O7S2/c1-3(12(6,7)8)4(2-5)13(9,10)11/h2-4H,1H3,(H,6,7,8)(H,9,10,11)
InChIKeyQYHXAFWCNJZISJ-UHFFFAOYSA-N
MW232.23 g/mol
LogP-1.28
Rot. Bonds4

About 1-oxobutane-2,3-disulfonic acid

1-oxobutane-2,3-disulfonic acid (PubChem CID 87428047) has the molecular formula C4H8O7S2 and a molecular weight of 232.23 g/mol. Its IUPAC name is 1-oxobutane-2,3-disulfonic acid.

Molecular Properties

Compound Name1-oxobutane-2,3-disulfonic acid
PubChem CID87428047
Molecular FormulaC4H8O7S2
Molecular Weight232.23 g/mol
Exact Mass231.97
IUPAC Name1-oxobutane-2,3-disulfonic acid
SMILESCC(C(C=O)S(=O)(=O)O)S(=O)(=O)O
InChIInChI=1S/C4H8O7S2/c1-3(12(6,7)8)4(2-5)13(9,10)11/h2-4H,1H3,(H,6,7,8)(H,9,10,11)
InChIKeyQYHXAFWCNJZISJ-UHFFFAOYSA-N
XLogP-1.28
TPSA125.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.23
LogP ≤ 5-1.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-oxobutane-2,3-disulfonic 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

(2S,3R)-3-aminobutane-2-sulfonic acid
CID 123572619
ethane-1,1-disulfonic acid;formamide
CID 175238260
sulfuric acid;tetramethylphosphanium
CID 87132357
sodium propane-2-sulfonic acid
CID 23363435
2-oxo-1-(trihydroxy-λ4-sulfanyl)ethanesulfonic acid
CID 57076768
1,1,1-trihydroxypropane-2-sulfonic acid
CID 175179701
(2R)-butane-2-sulfonic acid
CID 46398806
2-deuteriopropane-2-sulfonic acid
CID 172728862
(2R)-1-aminopropane-2-sulfonic acid
CID 55285188
1-fluoropropane-2-sulfonic acid;hydrofluoride
CID 174429339
CID 87069248
CID 87069248
1-fluoro-2-hydroxypropane-1-sulfonic acid
CID 149010434

Frequently Asked Questions

What is the IUPAC name of 1-oxobutane-2,3-disulfonic acid?
The IUPAC name of 1-oxobutane-2,3-disulfonic acid (CID 87428047) is 1-oxobutane-2,3-disulfonic acid.
What is the SMILES notation for 1-oxobutane-2,3-disulfonic acid?
The canonical SMILES for 1-oxobutane-2,3-disulfonic acid is CC(C(C=O)S(=O)(=O)O)S(=O)(=O)O.
What is the InChIKey of 1-oxobutane-2,3-disulfonic acid?
The InChIKey is QYHXAFWCNJZISJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8O7S2/c1-3(12(6,7)8)4(2-5)13(9,10)11/h2-4H,1H3,(H,6,7,8)(H,9,10,11).
What are the key properties of 1-oxobutane-2,3-disulfonic acid?
1-oxobutane-2,3-disulfonic acid has a molecular weight of 232.23 g/mol, XLogP of -1.28, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxobutane-2,3-disulfonic acid is sourced from PubChem (CID 87428047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).