2-(2-ethylsulfonyloxy-2-oxoethyl)-2-hydroxybutanedioic acid

C8H12O9S — CID 87758880

IUPAC2-(2-ethylsulfonyloxy-2-oxoethyl)-2-hydroxybutanedioic acid
SMILESCCS(=O)(=O)OC(=O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C8H12O9S/c1-2-18(15,16)17-6(11)4-8(14,7(12)13)3-5(9)10/h14H,2-4H2,1H3,(H,9,10)(H,12,13)
InChIKeyLHNQARZZOVREKK-UHFFFAOYSA-N
MW284.24 g/mol
LogP-1.44
Rot. Bonds7

About 2-(2-ethylsulfonyloxy-2-oxoethyl)-2-hydroxybutanedioic acid

2-(2-ethylsulfonyloxy-2-oxoethyl)-2-hydroxybutanedioic acid (PubChem CID 87758880) has the molecular formula C8H12O9S and a molecular weight of 284.24 g/mol. Its IUPAC name is 2-(2-ethylsulfonyloxy-2-oxoethyl)-2-hydroxybutanedioic acid.

Molecular Properties

Compound Name2-(2-ethylsulfonyloxy-2-oxoethyl)-2-hydroxybutanedioic acid
PubChem CID87758880
Molecular FormulaC8H12O9S
Molecular Weight284.24 g/mol
Exact Mass284.02
IUPAC Name2-(2-ethylsulfonyloxy-2-oxoethyl)-2-hydroxybutanedioic acid
SMILESCCS(=O)(=O)OC(=O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C8H12O9S/c1-2-18(15,16)17-6(11)4-8(14,7(12)13)3-5(9)10/h14H,2-4H2,1H3,(H,9,10)(H,12,13)
InChIKeyLHNQARZZOVREKK-UHFFFAOYSA-N
XLogP-1.44
TPSA155.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.24
LogP ≤ 5-1.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

2-(2-ethoxy-2-oxoethyl)-2-hydroxybutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 87647310
silver 2-hydroxypropane-1,2,3-tricarboxylic acid
CID 11587493
2-(2-hydroperoxy-2-oxoethyl)-2-hydroxybutanedioic acid;lanthanum
CID 87975586
ethane;2-(2-ethoxy-2-oxoethyl)-2-hydroxybutanedioic acid
CID 173074280
bis(2-hydroxypropane-1,2,3-tricarboxylic acid);sulfuric acid
CID 157056934
2-hydroxypropane-1,2,3-tricarboxylic acid;methanol
CID 87382706
potassium;hydride;2-(2-hydroperoxy-2-oxoethyl)-2-hydroxybutanedioic acid
CID 173087123
2-[2-(3,4-dicarboxy-3-hydroxybutanoyl)oxy-2-oxoethyl]-2-hydroxybutanedioic acid;hydrate
CID 87357727
azane;ethanol;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 173341886
ethanol;2-hydroxypropane-1,2,3-tricarboxylic acid;methanol
CID 161021171
tris(2-hydroxypropane-1,2,3-tricarboxylic acid);sulfuric acid;zinc
CID 174551942
2-hydroxypropane-1,2,3-tricarboxylic acid;4-oxo-4-sulfooxybutanoic acid
CID 175054839

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethylsulfonyloxy-2-oxoethyl)-2-hydroxybutanedioic acid?
The IUPAC name of 2-(2-ethylsulfonyloxy-2-oxoethyl)-2-hydroxybutanedioic acid (CID 87758880) is 2-(2-ethylsulfonyloxy-2-oxoethyl)-2-hydroxybutanedioic acid.
What is the SMILES notation for 2-(2-ethylsulfonyloxy-2-oxoethyl)-2-hydroxybutanedioic acid?
The canonical SMILES for 2-(2-ethylsulfonyloxy-2-oxoethyl)-2-hydroxybutanedioic acid is CCS(=O)(=O)OC(=O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 2-(2-ethylsulfonyloxy-2-oxoethyl)-2-hydroxybutanedioic acid?
The InChIKey is LHNQARZZOVREKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O9S/c1-2-18(15,16)17-6(11)4-8(14,7(12)13)3-5(9)10/h14H,2-4H2,1H3,(H,9,10)(H,12,13).
What are the key properties of 2-(2-ethylsulfonyloxy-2-oxoethyl)-2-hydroxybutanedioic acid?
2-(2-ethylsulfonyloxy-2-oxoethyl)-2-hydroxybutanedioic acid has a molecular weight of 284.24 g/mol, XLogP of -1.44, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethylsulfonyloxy-2-oxoethyl)-2-hydroxybutanedioic acid is sourced from PubChem (CID 87758880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).