4-ethylperoxy-3-hydroxy-4-oxo-2-sulfobutanoic acid

C6H10O9S — CID 173453073

IUPAC4-ethylperoxy-3-hydroxy-4-oxo-2-sulfobutanoic acid
SMILESCCOOC(=O)C(O)C(C(=O)O)S(=O)(=O)O
InChIInChI=1S/C6H10O9S/c1-2-14-15-6(10)3(7)4(5(8)9)16(11,12)13/h3-4,7H,2H2,1H3,(H,8,9)(H,11,12,13)
InChIKeyHVPPUDGZAMFKEX-UHFFFAOYSA-N
MW258.20 g/mol
LogP-1.82
Rot. Bonds6

About 4-ethylperoxy-3-hydroxy-4-oxo-2-sulfobutanoic acid

4-ethylperoxy-3-hydroxy-4-oxo-2-sulfobutanoic acid (PubChem CID 173453073) has the molecular formula C6H10O9S and a molecular weight of 258.20 g/mol. Its IUPAC name is 4-ethylperoxy-3-hydroxy-4-oxo-2-sulfobutanoic acid.

Molecular Properties

Compound Name4-ethylperoxy-3-hydroxy-4-oxo-2-sulfobutanoic acid
PubChem CID173453073
Molecular FormulaC6H10O9S
Molecular Weight258.20 g/mol
Exact Mass258.00
IUPAC Name4-ethylperoxy-3-hydroxy-4-oxo-2-sulfobutanoic acid
SMILESCCOOC(=O)C(O)C(C(=O)O)S(=O)(=O)O
InChIInChI=1S/C6H10O9S/c1-2-14-15-6(10)3(7)4(5(8)9)16(11,12)13/h3-4,7H,2H2,1H3,(H,8,9)(H,11,12,13)
InChIKeyHVPPUDGZAMFKEX-UHFFFAOYSA-N
XLogP-1.82
TPSA147.43 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.20
LogP ≤ 5-1.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

tris(2,3-disulfobutanedioic acid);zinc
CID 155678413
azane;2,3-disulfobutanedioic acid
CID 88831180
ethyl 2-ethylperoxycarbonylpentanoate
CID 174863667
magnesium;2,3-disulfobutanedioic acid;hydride
CID 175074366
4-ethylperoxy-4-oxo-3-sulfanylbutanoic acid
CID 159743635
2-butan-2-ylsulfonyl-3-methylbutanoic acid
CID 43444428
CID 172717978
CID 172717978
2-(3-methylbutyl)-3-sulfobutanedioic acid
CID 57004035
ethyl (3S)-3-hydroxy-2-methylidenebutanoate
CID 11094746
2-(ethoxymethylsulfonyl)-3-methylbutanoic acid
CID 105354713
4-ethylperoxycarbonylpent-4-ene-1-sulfonic acid
CID 22177281
potassium;2-hexadecyl-3-sulfobutanedioic acid;hydride
CID 175203485

Frequently Asked Questions

What is the IUPAC name of 4-ethylperoxy-3-hydroxy-4-oxo-2-sulfobutanoic acid?
The IUPAC name of 4-ethylperoxy-3-hydroxy-4-oxo-2-sulfobutanoic acid (CID 173453073) is 4-ethylperoxy-3-hydroxy-4-oxo-2-sulfobutanoic acid.
What is the SMILES notation for 4-ethylperoxy-3-hydroxy-4-oxo-2-sulfobutanoic acid?
The canonical SMILES for 4-ethylperoxy-3-hydroxy-4-oxo-2-sulfobutanoic acid is CCOOC(=O)C(O)C(C(=O)O)S(=O)(=O)O.
What is the InChIKey of 4-ethylperoxy-3-hydroxy-4-oxo-2-sulfobutanoic acid?
The InChIKey is HVPPUDGZAMFKEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O9S/c1-2-14-15-6(10)3(7)4(5(8)9)16(11,12)13/h3-4,7H,2H2,1H3,(H,8,9)(H,11,12,13).
What are the key properties of 4-ethylperoxy-3-hydroxy-4-oxo-2-sulfobutanoic acid?
4-ethylperoxy-3-hydroxy-4-oxo-2-sulfobutanoic acid has a molecular weight of 258.20 g/mol, XLogP of -1.82, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylperoxy-3-hydroxy-4-oxo-2-sulfobutanoic acid is sourced from PubChem (CID 173453073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).