trisodium;2-[2-(1,2-dicarboxy-4-oxo-4-sulfooxybutan-2-yl)oxy-2-oxoethyl]-2-hydroxybutanedioic acid;hydride

C12H17Na3O16S — CID 173356989

About trisodium;2-[2-(1,2-dicarboxy-4-oxo-4-sulfooxybutan-2-yl)oxy-2-oxoethyl]-2-hydroxybutanedioic acid;hydride

trisodium;2-[2-(1,2-dicarboxy-4-oxo-4-sulfooxybutan-2-yl)oxy-2-oxoethyl]-2-hydroxybutanedioic acid;hydride (PubChem CID 173356989) has the molecular formula C12H17Na3O16S and a molecular weight of 518.29 g/mol. Its IUPAC name is trisodium;2-[2-(1,2-dicarboxy-4-oxo-4-sulfooxybutan-2-yl)oxy-2-oxoethyl]-2-hydroxybutanedioic acid;hydride.

Molecular Properties

• Compound Name: trisodium;2-[2-(1,2-dicarboxy-4-oxo-4-sulfooxybutan-2-yl)oxy-2-oxoethyl]-2-hydroxybutanedioic acid;hydride
• PubChem CID: 173356989
• Molecular Formula: C12H17Na3O16S
• Molecular Weight: 518.29 g/mol
• Exact Mass: 517.99
• IUPAC Name: trisodium;2-[2-(1,2-dicarboxy-4-oxo-4-sulfooxybutan-2-yl)oxy-2-oxoethyl]-2-hydroxybutanedioic acid;hydride
• SMILES: O=C(O)CC(O)(CC(=O)OC(CC(=O)O)(CC(=O)OS(=O)(=O)O)C(=O)O)C(=O)O.[H-].[H-].[H-].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C12H14O16S.3Na.3H/c13-5(14)1-11(23,9(19)20)3-7(17)27-12(10(21)22,2-6(15)16)4-8(18)28-29(24,25)26;;;;;;/h23H,1-4H2,(H,13,14)(H,15,16)(H,19,20)(H,21,22)(H,24,25,26);;;;;;/q;3*+1;3*-1
• InChIKey: GDISCPHQROMZSS-UHFFFAOYSA-N
• XLogP: -11.41
• TPSA: 276.40 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	518.29
LogP ≤ 5	-11.41
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of trisodium;2-[2-(1,2-dicarboxy-4-oxo-4-sulfooxybutan-2-yl)oxy-2-oxoethyl]-2-hydroxybutanedioic acid;hydride?

The IUPAC name of trisodium;2-[2-(1,2-dicarboxy-4-oxo-4-sulfooxybutan-2-yl)oxy-2-oxoethyl]-2-hydroxybutanedioic acid;hydride (CID 173356989) is trisodium;2-[2-(1,2-dicarboxy-4-oxo-4-sulfooxybutan-2-yl)oxy-2-oxoethyl]-2-hydroxybutanedioic acid;hydride.

What is the SMILES notation for trisodium;2-[2-(1,2-dicarboxy-4-oxo-4-sulfooxybutan-2-yl)oxy-2-oxoethyl]-2-hydroxybutanedioic acid;hydride?

The canonical SMILES for trisodium;2-[2-(1,2-dicarboxy-4-oxo-4-sulfooxybutan-2-yl)oxy-2-oxoethyl]-2-hydroxybutanedioic acid;hydride is O=C(O)CC(O)(CC(=O)OC(CC(=O)O)(CC(=O)OS(=O)(=O)O)C(=O)O)C(=O)O.[H-].[H-].[H-].[Na+].[Na+].[Na+].

What is the InChIKey of trisodium;2-[2-(1,2-dicarboxy-4-oxo-4-sulfooxybutan-2-yl)oxy-2-oxoethyl]-2-hydroxybutanedioic acid;hydride?

The InChIKey is GDISCPHQROMZSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O16S.3Na.3H/c13-5(14)1-11(23,9(19)20)3-7(17)27-12(10(21)22,2-6(15)16)4-8(18)28-29(24,25)26;;;;;;/h23H,1-4H2,(H,13,14)(H,15,16)(H,19,20)(H,21,22)(H,24,25,26);;;;;;/q;3*+1;3*-1.

What are the key properties of trisodium;2-[2-(1,2-dicarboxy-4-oxo-4-sulfooxybutan-2-yl)oxy-2-oxoethyl]-2-hydroxybutanedioic acid;hydride?

trisodium;2-[2-(1,2-dicarboxy-4-oxo-4-sulfooxybutan-2-yl)oxy-2-oxoethyl]-2-hydroxybutanedioic acid;hydride has a molecular weight of 518.29 g/mol, XLogP of -11.41, 12 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for trisodium;2-[2-(1,2-dicarboxy-4-oxo-4-sulfooxybutan-2-yl)oxy-2-oxoethyl]-2-hydroxybutanedioic acid;hydride is sourced from PubChem (CID 173356989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).