2,3-disulfooxybutanedioic acid

C4H6O12S2 — CID 138674828

IUPAC2,3-disulfooxybutanedioic acid
SMILESO=C(O)C(OS(=O)(=O)O)C(OS(=O)(=O)O)C(=O)O
InChIInChI=1S/C4H6O12S2/c5-3(6)1(15-17(9,10)11)2(4(7)8)16-18(12,13)14/h1-2H,(H,5,6)(H,7,8)(H,9,10,11)(H,12,13,14)
InChIKeyUFPWAZWWNMDYBY-UHFFFAOYSA-N
MW310.21 g/mol
LogP-2.47
Rot. Bonds7

About 2,3-disulfooxybutanedioic acid

2,3-disulfooxybutanedioic acid (PubChem CID 138674828) has the molecular formula C4H6O12S2 and a molecular weight of 310.21 g/mol. Its IUPAC name is 2,3-disulfooxybutanedioic acid.

Molecular Properties

Compound Name2,3-disulfooxybutanedioic acid
PubChem CID138674828
Molecular FormulaC4H6O12S2
Molecular Weight310.21 g/mol
Exact Mass309.93
IUPAC Name2,3-disulfooxybutanedioic acid
SMILESO=C(O)C(OS(=O)(=O)O)C(OS(=O)(=O)O)C(=O)O
InChIInChI=1S/C4H6O12S2/c5-3(6)1(15-17(9,10)11)2(4(7)8)16-18(12,13)14/h1-2H,(H,5,6)(H,7,8)(H,9,10,11)(H,12,13,14)
InChIKeyUFPWAZWWNMDYBY-UHFFFAOYSA-N
XLogP-2.47
TPSA201.80 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.21
LogP ≤ 5-2.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2,3-disulfooxybutanedioic 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

1,2,2-trisulfooxyethyl hydrogen sulfate
CID 118687560
(2R)-6-amino-6-oxo-2-sulfooxyhexanoic acid
CID 11356899
propan-2-yl hydrogen sulfate;zirconium
CID 175368295
2,3-dihydroperoxybutanedioic acid
CID 22714827
1,2,2-trichloroethyl hydrogen sulfate
CID 174968956
3-methylbutan-2-yl hydrogen sulfate
CID 87155723
1,2,2-trifluoroethyl hydrogen sulfate
CID 23283868
[hydroxy(methoxy)methyl] hydrogen sulfate
CID 88715714
2-methylpropanoic acid;sulfuric acid
CID 160710390
prop-2-enoic acid;sulfooxy hydrogen sulfate
CID 174946242
2,3-bis(acetylperoxy)butanedioic acid
CID 174892371
decan-3-yl hydrogen sulfate
CID 88755449

Frequently Asked Questions

What is the IUPAC name of 2,3-disulfooxybutanedioic acid?
The IUPAC name of 2,3-disulfooxybutanedioic acid (CID 138674828) is 2,3-disulfooxybutanedioic acid.
What is the SMILES notation for 2,3-disulfooxybutanedioic acid?
The canonical SMILES for 2,3-disulfooxybutanedioic acid is O=C(O)C(OS(=O)(=O)O)C(OS(=O)(=O)O)C(=O)O.
What is the InChIKey of 2,3-disulfooxybutanedioic acid?
The InChIKey is UFPWAZWWNMDYBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O12S2/c5-3(6)1(15-17(9,10)11)2(4(7)8)16-18(12,13)14/h1-2H,(H,5,6)(H,7,8)(H,9,10,11)(H,12,13,14).
What are the key properties of 2,3-disulfooxybutanedioic acid?
2,3-disulfooxybutanedioic acid has a molecular weight of 310.21 g/mol, XLogP of -2.47, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-disulfooxybutanedioic acid is sourced from PubChem (CID 138674828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).