2,3-dioxobutane-1-sulfonic acid

C4H6O5S — CID 175261536

IUPAC2,3-dioxobutane-1-sulfonic acid
SMILESCC(=O)C(=O)CS(=O)(=O)O
InChIInChI=1S/C4H6O5S/c1-3(5)4(6)2-10(7,8)9/h2H2,1H3,(H,7,8,9)
InChIKeyLDZWSNBCZHCLQD-UHFFFAOYSA-N
MW166.15 g/mol
LogP-0.97
Rot. Bonds3

About 2,3-dioxobutane-1-sulfonic acid

2,3-dioxobutane-1-sulfonic acid (PubChem CID 175261536) has the molecular formula C4H6O5S and a molecular weight of 166.15 g/mol. Its IUPAC name is 2,3-dioxobutane-1-sulfonic acid.

Molecular Properties

Compound Name2,3-dioxobutane-1-sulfonic acid
PubChem CID175261536
Molecular FormulaC4H6O5S
Molecular Weight166.15 g/mol
Exact Mass165.99
IUPAC Name2,3-dioxobutane-1-sulfonic acid
SMILESCC(=O)C(=O)CS(=O)(=O)O
InChIInChI=1S/C4H6O5S/c1-3(5)4(6)2-10(7,8)9/h2H2,1H3,(H,7,8,9)
InChIKeyLDZWSNBCZHCLQD-UHFFFAOYSA-N
XLogP-0.97
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.15
LogP ≤ 5-0.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

lithium 2-oxo-3-sulfopropanoate
CID 175429623
potassium 2-sulfoacetate
CID 23671920
phosphanium 2-sulfoacetate
CID 159107463
ethane;2-sulfoacetic acid
CID 87201731
CID 87367407
CID 87367407
2-methylprop-2-ene-1-sulfonic acid;yttrium
CID 20670845
magnesium;hydride;2-methylprop-2-ene-1-sulfonic acid
CID 174879880
3-(methylsulfonylmethyl)but-3-en-2-one
CID 18731936
calcium;hydride;2-methylprop-2-ene-1-sulfonic acid
CID 174879873
azane;2-sulfoacetic acid
CID 131882326
disodium;hydride;2-sulfoacetic acid
CID 173199775
calcium;sulfuric acid;diacetate
CID 173099353

Frequently Asked Questions

What is the IUPAC name of 2,3-dioxobutane-1-sulfonic acid?
The IUPAC name of 2,3-dioxobutane-1-sulfonic acid (CID 175261536) is 2,3-dioxobutane-1-sulfonic acid.
What is the SMILES notation for 2,3-dioxobutane-1-sulfonic acid?
The canonical SMILES for 2,3-dioxobutane-1-sulfonic acid is CC(=O)C(=O)CS(=O)(=O)O.
What is the InChIKey of 2,3-dioxobutane-1-sulfonic acid?
The InChIKey is LDZWSNBCZHCLQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O5S/c1-3(5)4(6)2-10(7,8)9/h2H2,1H3,(H,7,8,9).
What are the key properties of 2,3-dioxobutane-1-sulfonic acid?
2,3-dioxobutane-1-sulfonic acid has a molecular weight of 166.15 g/mol, XLogP of -0.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dioxobutane-1-sulfonic acid is sourced from PubChem (CID 175261536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).