disodium;2-(2-carboxyoxy-2-oxoethyl)-2-hydroxybutanedioic acid;hydride;sulfuric acid

C7H12Na2O13S — CID 173287176

IUPACdisodium;2-(2-carboxyoxy-2-oxoethyl)-2-hydroxybutanedioic acid;hydride;sulfuric acid
SMILESO=C(O)CC(O)(CC(=O)OC(=O)O)C(=O)O.O=S(=O)(O)O.[H-].[H-].[Na+].[Na+]
InChIInChI=1S/C7H8O9.2Na.H2O4S.2H/c8-3(9)1-7(15,5(11)12)2-4(10)16-6(13)14;;;1-5(2,3)4;;/h15H,1-2H2,(H,8,9)(H,11,12)(H,13,14);;;(H2,1,2,3,4);;/q;2*+1;;2*-1
InChIKeyODIZFHSSVYBAHH-UHFFFAOYSA-N
MW382.21 g/mol
LogP-7.53
Rot. Bonds5

About disodium;2-(2-carboxyoxy-2-oxoethyl)-2-hydroxybutanedioic acid;hydride;sulfuric acid

disodium;2-(2-carboxyoxy-2-oxoethyl)-2-hydroxybutanedioic acid;hydride;sulfuric acid (PubChem CID 173287176) has the molecular formula C7H12Na2O13S and a molecular weight of 382.21 g/mol. Its IUPAC name is disodium;2-(2-carboxyoxy-2-oxoethyl)-2-hydroxybutanedioic acid;hydride;sulfuric acid.

Molecular Properties

Compound Namedisodium;2-(2-carboxyoxy-2-oxoethyl)-2-hydroxybutanedioic acid;hydride;sulfuric acid
PubChem CID173287176
Molecular FormulaC7H12Na2O13S
Molecular Weight382.21 g/mol
Exact Mass381.98
IUPAC Namedisodium;2-(2-carboxyoxy-2-oxoethyl)-2-hydroxybutanedioic acid;hydride;sulfuric acid
SMILESO=C(O)CC(O)(CC(=O)OC(=O)O)C(=O)O.O=S(=O)(O)O.[H-].[H-].[Na+].[Na+]
InChIInChI=1S/C7H8O9.2Na.H2O4S.2H/c8-3(9)1-7(15,5(11)12)2-4(10)16-6(13)14;;;1-5(2,3)4;;/h15H,1-2H2,(H,8,9)(H,11,12)(H,13,14);;;(H2,1,2,3,4);;/q;2*+1;;2*-1
InChIKeyODIZFHSSVYBAHH-UHFFFAOYSA-N
XLogP-7.53
TPSA233.03 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.21
LogP ≤ 5-7.53
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

magnesium;2-(2-carboxyoxy-2-oxoethyl)-2-hydroxybutanedioic acid;hydride
CID 173155147
bis(2-hydroxypropane-1,2,3-tricarboxylic acid);sulfuric acid
CID 157056934
potassium;2-[2-(3,4-dicarboxy-3-hydroxybutanoyl)oxy-2-oxoethyl]-2-hydroxybutanedioic acid;gold;hydride
CID 174888423
2-[2-(3,4-dicarboxy-3-hydroxybutanoyl)oxy-2-oxoethyl]-2-hydroxybutanedioic acid;hydrate
CID 87357727
tris(2-hydroxypropane-1,2,3-tricarboxylic acid);sulfuric acid;zinc
CID 174551942
disodium;2-[2-(3-carboxy-3-sulfopropanoyl)oxy-2-oxoethyl]-2-hydroxybutanedioic acid;hydride
CID 175331360
pentasodium;hydride;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 175539982
sodium;2-[2-(2,2-diethylbutanoyloxy)-2-oxoethyl]-2-hydroxybutanedioic acid;hydride
CID 174761815
lithium;hydride;2-hydroxypropane-1,2,3-tricarboxylic acid;hydrate
CID 173006483
sodium;hydride;bis(2-hydroxypropane-1,2,3-tricarboxylic acid);iron
CID 174482956
sodium;hydride;2-hydroxypropane-1,2,3-tricarboxylic acid;iron
CID 173003621
lithium;hydride;2-hydroxypropane-1,2,3-tricarboxylic acid;tetrahydrate
CID 173006490

Frequently Asked Questions

What is the IUPAC name of disodium;2-(2-carboxyoxy-2-oxoethyl)-2-hydroxybutanedioic acid;hydride;sulfuric acid?
The IUPAC name of disodium;2-(2-carboxyoxy-2-oxoethyl)-2-hydroxybutanedioic acid;hydride;sulfuric acid (CID 173287176) is disodium;2-(2-carboxyoxy-2-oxoethyl)-2-hydroxybutanedioic acid;hydride;sulfuric acid.
What is the SMILES notation for disodium;2-(2-carboxyoxy-2-oxoethyl)-2-hydroxybutanedioic acid;hydride;sulfuric acid?
The canonical SMILES for disodium;2-(2-carboxyoxy-2-oxoethyl)-2-hydroxybutanedioic acid;hydride;sulfuric acid is O=C(O)CC(O)(CC(=O)OC(=O)O)C(=O)O.O=S(=O)(O)O.[H-].[H-].[Na+].[Na+].
What is the InChIKey of disodium;2-(2-carboxyoxy-2-oxoethyl)-2-hydroxybutanedioic acid;hydride;sulfuric acid?
The InChIKey is ODIZFHSSVYBAHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O9.2Na.H2O4S.2H/c8-3(9)1-7(15,5(11)12)2-4(10)16-6(13)14;;;1-5(2,3)4;;/h15H,1-2H2,(H,8,9)(H,11,12)(H,13,14);;;(H2,1,2,3,4);;/q;2*+1;;2*-1.
What are the key properties of disodium;2-(2-carboxyoxy-2-oxoethyl)-2-hydroxybutanedioic acid;hydride;sulfuric acid?
disodium;2-(2-carboxyoxy-2-oxoethyl)-2-hydroxybutanedioic acid;hydride;sulfuric acid has a molecular weight of 382.21 g/mol, XLogP of -7.53, 5 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;2-(2-carboxyoxy-2-oxoethyl)-2-hydroxybutanedioic acid;hydride;sulfuric acid is sourced from PubChem (CID 173287176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).