2-hydroxypropane-1,2,3-tricarboxylic acid;4-oxo-4-sulfooxybutanoic acid

C10H14O14S — CID 175054839

IUPAC2-hydroxypropane-1,2,3-tricarboxylic acid;4-oxo-4-sulfooxybutanoic acid
SMILESO=C(O)CC(O)(CC(=O)O)C(=O)O.O=C(O)CCC(=O)OS(=O)(=O)O
InChIInChI=1S/C6H8O7.C4H6O7S/c7-3(8)1-6(13,5(11)12)2-4(9)10;5-3(6)1-2-4(7)11-12(8,9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);1-2H2,(H,5,6)(H,8,9,10)
InChIKeyDILGCVZTCLPADA-UHFFFAOYSA-N
MW390.28 g/mol
LogP-2.05
Rot. Bonds9

About 2-hydroxypropane-1,2,3-tricarboxylic acid;4-oxo-4-sulfooxybutanoic acid

2-hydroxypropane-1,2,3-tricarboxylic acid;4-oxo-4-sulfooxybutanoic acid (PubChem CID 175054839) has the molecular formula C10H14O14S and a molecular weight of 390.28 g/mol. Its IUPAC name is 2-hydroxypropane-1,2,3-tricarboxylic acid;4-oxo-4-sulfooxybutanoic acid.

Molecular Properties

Compound Name2-hydroxypropane-1,2,3-tricarboxylic acid;4-oxo-4-sulfooxybutanoic acid
PubChem CID175054839
Molecular FormulaC10H14O14S
Molecular Weight390.28 g/mol
Exact Mass390.01
IUPAC Name2-hydroxypropane-1,2,3-tricarboxylic acid;4-oxo-4-sulfooxybutanoic acid
SMILESO=C(O)CC(O)(CC(=O)O)C(=O)O.O=C(O)CCC(=O)OS(=O)(=O)O
InChIInChI=1S/C6H8O7.C4H6O7S/c7-3(8)1-6(13,5(11)12)2-4(9)10;5-3(6)1-2-4(7)11-12(8,9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);1-2H2,(H,5,6)(H,8,9,10)
InChIKeyDILGCVZTCLPADA-UHFFFAOYSA-N
XLogP-2.05
TPSA250.10 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.28
LogP ≤ 5-2.05
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-hydroxypropane-1,2,3-tricarboxylic acid;4-oxo-4-sulfooxybutanoic 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

bis(2-hydroxypropane-1,2,3-tricarboxylic acid);sulfuric acid
CID 157056934
tris(2-hydroxypropane-1,2,3-tricarboxylic acid);sulfuric acid;zinc
CID 174551942
trisodium;2-[2-(1,2-dicarboxy-4-oxo-4-sulfooxybutan-2-yl)oxy-2-oxoethyl]-2-hydroxybutanedioic acid;hydride
CID 173356989
silver 2-hydroxypropane-1,2,3-tricarboxylic acid
CID 11587493
sodium;butanedioic acid;hydride;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 173061207
potassium;hydrogen sulfate;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 158620853
2-(2-ethylsulfonyloxy-2-oxoethyl)-2-hydroxybutanedioic acid
CID 87758880
lithium;hydride;2-hydroxypropane-1,2,3-tricarboxylic acid;hydrate
CID 173006483
lithium;hydride;2-hydroxypropane-1,2,3-tricarboxylic acid;tetrahydrate
CID 173006490
sodium;azane;hydrogen sulfate;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 173041463
hydrogen peroxide;2-hydroxypropane-1,2,3-tricarboxylic acid;hydrate
CID 158473512
2-hydroxypropane-1,2,3-tricarboxylic acid;tungsten
CID 89401463

Frequently Asked Questions

What is the IUPAC name of 2-hydroxypropane-1,2,3-tricarboxylic acid;4-oxo-4-sulfooxybutanoic acid?
The IUPAC name of 2-hydroxypropane-1,2,3-tricarboxylic acid;4-oxo-4-sulfooxybutanoic acid (CID 175054839) is 2-hydroxypropane-1,2,3-tricarboxylic acid;4-oxo-4-sulfooxybutanoic acid.
What is the SMILES notation for 2-hydroxypropane-1,2,3-tricarboxylic acid;4-oxo-4-sulfooxybutanoic acid?
The canonical SMILES for 2-hydroxypropane-1,2,3-tricarboxylic acid;4-oxo-4-sulfooxybutanoic acid is O=C(O)CC(O)(CC(=O)O)C(=O)O.O=C(O)CCC(=O)OS(=O)(=O)O.
What is the InChIKey of 2-hydroxypropane-1,2,3-tricarboxylic acid;4-oxo-4-sulfooxybutanoic acid?
The InChIKey is DILGCVZTCLPADA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O7.C4H6O7S/c7-3(8)1-6(13,5(11)12)2-4(9)10;5-3(6)1-2-4(7)11-12(8,9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);1-2H2,(H,5,6)(H,8,9,10).
What are the key properties of 2-hydroxypropane-1,2,3-tricarboxylic acid;4-oxo-4-sulfooxybutanoic acid?
2-hydroxypropane-1,2,3-tricarboxylic acid;4-oxo-4-sulfooxybutanoic acid has a molecular weight of 390.28 g/mol, XLogP of -2.05, 9 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxypropane-1,2,3-tricarboxylic acid;4-oxo-4-sulfooxybutanoic acid is sourced from PubChem (CID 175054839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).