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

C18H30O33S3Zn4 — CID 174551942

IUPACtris(2-hydroxypropane-1,2,3-tricarboxylic acid);sulfuric acid;zinc
SMILESO=C(O)CC(O)(CC(=O)O)C(=O)O.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.O=S(=O)(O)O.O=S(=O)(O)O.[Zn].[Zn].[Zn].[Zn]
InChIInChI=1S/3C6H8O7.3H2O4S.4Zn/c3*7-3(8)1-6(13,5(11)12)2-4(9)10;3*1-5(2,3)4;;;;/h3*13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);3*(H2,1,2,3,4);;;;
InChIKeyLAFWQYXGHDQVPC-UHFFFAOYSA-N
MW1132.17 g/mol
LogP-5.71
Rot. Bonds15

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

tris(2-hydroxypropane-1,2,3-tricarboxylic acid);sulfuric acid;zinc (PubChem CID 174551942) has the molecular formula C18H30O33S3Zn4 and a molecular weight of 1132.17 g/mol. Its IUPAC name is tris(2-hydroxypropane-1,2,3-tricarboxylic acid);sulfuric acid;zinc.

Molecular Properties

Compound Nametris(2-hydroxypropane-1,2,3-tricarboxylic acid);sulfuric acid;zinc
PubChem CID174551942
Molecular FormulaC18H30O33S3Zn4
Molecular Weight1132.17 g/mol
Exact Mass1125.70
IUPAC Nametris(2-hydroxypropane-1,2,3-tricarboxylic acid);sulfuric acid;zinc
SMILESO=C(O)CC(O)(CC(=O)O)C(=O)O.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.O=S(=O)(O)O.O=S(=O)(O)O.[Zn].[Zn].[Zn].[Zn]
InChIInChI=1S/3C6H8O7.3H2O4S.4Zn/c3*7-3(8)1-6(13,5(11)12)2-4(9)10;3*1-5(2,3)4;;;;/h3*13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);3*(H2,1,2,3,4);;;;
InChIKeyLAFWQYXGHDQVPC-UHFFFAOYSA-N
XLogP-5.71
TPSA620.19 Ų
H-Bond Donors18
H-Bond Acceptors18
Rotatable Bonds15
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001132.17
LogP ≤ 5-5.71
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

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Related Compounds

bis(2-hydroxypropane-1,2,3-tricarboxylic acid);sulfuric acid
CID 157056934
silver 2-hydroxypropane-1,2,3-tricarboxylic acid
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bis(2-hydroxypropane-1,2,3-tricarboxylic acid);zinc;trihydrate
CID 174885408
potassium;hydrogen sulfate;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 158620853
lithium;hydride;2-hydroxypropane-1,2,3-tricarboxylic acid;tetrahydrate
CID 173006490
lithium;hydride;2-hydroxypropane-1,2,3-tricarboxylic acid;hydrate
CID 173006483
sodium;azane;hydrogen sulfate;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 173041463
2-hydroxypropane-1,2,3-tricarboxylic acid;manganese
CID 90472972
2-hydroxypropane-1,2,3-tricarboxylic acid;tungsten
CID 89401463
tris(2-hydroxypropane-1,2,3-tricarboxylic acid);dihydrate
CID 172729585
CID 24997986
CID 24997986
CID 173004565
CID 173004565

Frequently Asked Questions

What is the IUPAC name of tris(2-hydroxypropane-1,2,3-tricarboxylic acid);sulfuric acid;zinc?
The IUPAC name of tris(2-hydroxypropane-1,2,3-tricarboxylic acid);sulfuric acid;zinc (CID 174551942) is tris(2-hydroxypropane-1,2,3-tricarboxylic acid);sulfuric acid;zinc.
What is the SMILES notation for tris(2-hydroxypropane-1,2,3-tricarboxylic acid);sulfuric acid;zinc?
The canonical SMILES for tris(2-hydroxypropane-1,2,3-tricarboxylic acid);sulfuric acid;zinc is O=C(O)CC(O)(CC(=O)O)C(=O)O.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.O=S(=O)(O)O.O=S(=O)(O)O.[Zn].[Zn].[Zn].[Zn].
What is the InChIKey of tris(2-hydroxypropane-1,2,3-tricarboxylic acid);sulfuric acid;zinc?
The InChIKey is LAFWQYXGHDQVPC-UHFFFAOYSA-N. The full InChI is InChI=1S/3C6H8O7.3H2O4S.4Zn/c3*7-3(8)1-6(13,5(11)12)2-4(9)10;3*1-5(2,3)4;;;;/h3*13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);3*(H2,1,2,3,4);;;;.
What are the key properties of tris(2-hydroxypropane-1,2,3-tricarboxylic acid);sulfuric acid;zinc?
tris(2-hydroxypropane-1,2,3-tricarboxylic acid);sulfuric acid;zinc has a molecular weight of 1132.17 g/mol, XLogP of -5.71, 15 rotatable bonds, 18 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2-hydroxypropane-1,2,3-tricarboxylic acid);sulfuric acid;zinc is sourced from PubChem (CID 174551942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).