bis(2-hydroxypropane-1,2,3-tricarboxylic acid);sulfuric acid

C12H18O18S — CID 157056934

IUPACbis(2-hydroxypropane-1,2,3-tricarboxylic acid);sulfuric acid
SMILESO=C(O)CC(O)(CC(=O)O)C(=O)O.O=C(O)CC(O)(CC(=O)O)C(=O)O.O=S(=O)(O)O
InChIInChI=1S/2C6H8O7.H2O4S/c2*7-3(8)1-6(13,5(11)12)2-4(9)10;1-5(2,3)4/h2*13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);(H2,1,2,3,4)
InChIKeyAAWDWFNQYQLTDG-UHFFFAOYSA-N
MW482.33 g/mol
LogP-3.15
Rot. Bonds10

About bis(2-hydroxypropane-1,2,3-tricarboxylic acid);sulfuric acid

bis(2-hydroxypropane-1,2,3-tricarboxylic acid);sulfuric acid (PubChem CID 157056934) has the molecular formula C12H18O18S and a molecular weight of 482.33 g/mol. Its IUPAC name is bis(2-hydroxypropane-1,2,3-tricarboxylic acid);sulfuric acid.

Molecular Properties

Compound Namebis(2-hydroxypropane-1,2,3-tricarboxylic acid);sulfuric acid
PubChem CID157056934
Molecular FormulaC12H18O18S
Molecular Weight482.33 g/mol
Exact Mass482.02
IUPAC Namebis(2-hydroxypropane-1,2,3-tricarboxylic acid);sulfuric acid
SMILESO=C(O)CC(O)(CC(=O)O)C(=O)O.O=C(O)CC(O)(CC(=O)O)C(=O)O.O=S(=O)(O)O
InChIInChI=1S/2C6H8O7.H2O4S/c2*7-3(8)1-6(13,5(11)12)2-4(9)10;1-5(2,3)4/h2*13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);(H2,1,2,3,4)
InChIKeyAAWDWFNQYQLTDG-UHFFFAOYSA-N
XLogP-3.15
TPSA338.86 Ų
H-Bond Donors10
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.33
LogP ≤ 5-3.15
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

tris(2-hydroxypropane-1,2,3-tricarboxylic acid);sulfuric acid;zinc
CID 174551942
silver 2-hydroxypropane-1,2,3-tricarboxylic acid
CID 11587493
potassium;hydrogen sulfate;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 158620853
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
carbonic acid;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 87148662
2-hydroxypropane-1,2,3-tricarboxylic acid;molybdenum
CID 56836802
2-hydroxypropane-1,2,3-tricarboxylic acid;rhodium(2+)
CID 10469750
2-hydroxypropane-1,2,3-tricarboxylic acid;tungsten
CID 89401463
tris(2-hydroxypropane-1,2,3-tricarboxylic acid);dihydrate
CID 172729585

Frequently Asked Questions

What is the IUPAC name of bis(2-hydroxypropane-1,2,3-tricarboxylic acid);sulfuric acid?
The IUPAC name of bis(2-hydroxypropane-1,2,3-tricarboxylic acid);sulfuric acid (CID 157056934) is bis(2-hydroxypropane-1,2,3-tricarboxylic acid);sulfuric acid.
What is the SMILES notation for bis(2-hydroxypropane-1,2,3-tricarboxylic acid);sulfuric acid?
The canonical SMILES for bis(2-hydroxypropane-1,2,3-tricarboxylic acid);sulfuric acid is O=C(O)CC(O)(CC(=O)O)C(=O)O.O=C(O)CC(O)(CC(=O)O)C(=O)O.O=S(=O)(O)O.
What is the InChIKey of bis(2-hydroxypropane-1,2,3-tricarboxylic acid);sulfuric acid?
The InChIKey is AAWDWFNQYQLTDG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H8O7.H2O4S/c2*7-3(8)1-6(13,5(11)12)2-4(9)10;1-5(2,3)4/h2*13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);(H2,1,2,3,4).
What are the key properties of bis(2-hydroxypropane-1,2,3-tricarboxylic acid);sulfuric acid?
bis(2-hydroxypropane-1,2,3-tricarboxylic acid);sulfuric acid has a molecular weight of 482.33 g/mol, XLogP of -3.15, 10 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-hydroxypropane-1,2,3-tricarboxylic acid);sulfuric acid is sourced from PubChem (CID 157056934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).