trisodium;carbonic acid;2-hydroxypropane-1,2,3-tricarboxylate;sulfuric acid

C7H9Na3O14S — CID 172801344

IUPACtrisodium;carbonic acid;2-hydroxypropane-1,2,3-tricarboxylate;sulfuric acid
SMILESO=C(O)O.O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].O=S(=O)(O)O.[Na+].[Na+].[Na+]
InChIInChI=1S/C6H8O7.CH2O3.3Na.H2O4S/c7-3(8)1-6(13,5(11)12)2-4(9)10;2-1(3)4;;;;1-5(2,3)4/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);(H2,2,3,4);;;;(H2,1,2,3,4)/q;;3*+1;/p-3
InChIKeyQXFWMYFIAMBSEK-UHFFFAOYSA-K
MW418.17 g/mol
LogP-14.67
Rot. Bonds5

About trisodium;carbonic acid;2-hydroxypropane-1,2,3-tricarboxylate;sulfuric acid

trisodium;carbonic acid;2-hydroxypropane-1,2,3-tricarboxylate;sulfuric acid (PubChem CID 172801344) has the molecular formula C7H9Na3O14S and a molecular weight of 418.17 g/mol. Its IUPAC name is trisodium;carbonic acid;2-hydroxypropane-1,2,3-tricarboxylate;sulfuric acid.

Molecular Properties

Compound Nametrisodium;carbonic acid;2-hydroxypropane-1,2,3-tricarboxylate;sulfuric acid
PubChem CID172801344
Molecular FormulaC7H9Na3O14S
Molecular Weight418.17 g/mol
Exact Mass417.94
IUPAC Nametrisodium;carbonic acid;2-hydroxypropane-1,2,3-tricarboxylate;sulfuric acid
SMILESO=C(O)O.O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].O=S(=O)(O)O.[Na+].[Na+].[Na+]
InChIInChI=1S/C6H8O7.CH2O3.3Na.H2O4S/c7-3(8)1-6(13,5(11)12)2-4(9)10;2-1(3)4;;;;1-5(2,3)4/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);(H2,2,3,4);;;;(H2,1,2,3,4)/q;;3*+1;/p-3
InChIKeyQXFWMYFIAMBSEK-UHFFFAOYSA-K
XLogP-14.67
TPSA272.75 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.17
LogP ≤ 5-14.67
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

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CID 157407600
nonasodium;tris(2-hydroxypropane-1,2,3-tricarboxylate);hydrate
CID 172827703
sodium;2-hydroxypropane-1,2,3-tricarboxylate;nickel(2+)
CID 172852177
aluminum;sodium;2-hydroxypropane-1,2,3-tricarboxylate
CID 23327033
sodium;carbanide;2-hydroxypropane-1,2,3-tricarboxylate
CID 23509131
dipotassium;sodium;2-hydroxypropane-1,2,3-tricarboxylate
CID 15251596
sodium;2-hydroxypropane-1,2,3-tricarboxylate;thorium(4+)
CID 3056942
trisodium;hydroxylamine;2-hydroxypropane-1,2,3-tricarboxylate
CID 159887445
hexapotassium;sodium;bis(2-hydroxypropane-1,2,3-tricarboxylate);hydroxide
CID 19774871
dicalcium;hydrogen carbonate;2-hydroxypropane-1,2,3-tricarboxylate
CID 174838282
dysprosium(3+);2-hydroxypropane-1,2,3-tricarboxylate
CID 25679
tris(barium(2+));bis(2-hydroxypropane-1,2,3-tricarboxylate)
CID 90472924

Frequently Asked Questions

What is the IUPAC name of trisodium;carbonic acid;2-hydroxypropane-1,2,3-tricarboxylate;sulfuric acid?
The IUPAC name of trisodium;carbonic acid;2-hydroxypropane-1,2,3-tricarboxylate;sulfuric acid (CID 172801344) is trisodium;carbonic acid;2-hydroxypropane-1,2,3-tricarboxylate;sulfuric acid.
What is the SMILES notation for trisodium;carbonic acid;2-hydroxypropane-1,2,3-tricarboxylate;sulfuric acid?
The canonical SMILES for trisodium;carbonic acid;2-hydroxypropane-1,2,3-tricarboxylate;sulfuric acid is O=C(O)O.O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].O=S(=O)(O)O.[Na+].[Na+].[Na+].
What is the InChIKey of trisodium;carbonic acid;2-hydroxypropane-1,2,3-tricarboxylate;sulfuric acid?
The InChIKey is QXFWMYFIAMBSEK-UHFFFAOYSA-K. The full InChI is InChI=1S/C6H8O7.CH2O3.3Na.H2O4S/c7-3(8)1-6(13,5(11)12)2-4(9)10;2-1(3)4;;;;1-5(2,3)4/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);(H2,2,3,4);;;;(H2,1,2,3,4)/q;;3*+1;/p-3.
What are the key properties of trisodium;carbonic acid;2-hydroxypropane-1,2,3-tricarboxylate;sulfuric acid?
trisodium;carbonic acid;2-hydroxypropane-1,2,3-tricarboxylate;sulfuric acid has a molecular weight of 418.17 g/mol, XLogP of -14.67, 5 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for trisodium;carbonic acid;2-hydroxypropane-1,2,3-tricarboxylate;sulfuric acid is sourced from PubChem (CID 172801344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).