2-benzoyl-2-chlorooxy-3-hydroxybutanedioic acid

C11H9ClO7 — CID 174835503

IUPAC2-benzoyl-2-chlorooxy-3-hydroxybutanedioic acid
SMILESO=C(O)C(O)C(OCl)(C(=O)O)C(=O)c1ccccc1
InChIInChI=1S/C11H9ClO7/c12-19-11(10(17)18,8(14)9(15)16)7(13)6-4-2-1-3-5-6/h1-5,8,14H,(H,15,16)(H,17,18)
InChIKeyQTFFLUFLIBXOJC-UHFFFAOYSA-N
MW288.64 g/mol
LogP0.31
Rot. Bonds6

About 2-benzoyl-2-chlorooxy-3-hydroxybutanedioic acid

2-benzoyl-2-chlorooxy-3-hydroxybutanedioic acid (PubChem CID 174835503) has the molecular formula C11H9ClO7 and a molecular weight of 288.64 g/mol. Its IUPAC name is 2-benzoyl-2-chlorooxy-3-hydroxybutanedioic acid.

Molecular Properties

Compound Name2-benzoyl-2-chlorooxy-3-hydroxybutanedioic acid
PubChem CID174835503
Molecular FormulaC11H9ClO7
Molecular Weight288.64 g/mol
Exact Mass288.00
IUPAC Name2-benzoyl-2-chlorooxy-3-hydroxybutanedioic acid
SMILESO=C(O)C(O)C(OCl)(C(=O)O)C(=O)c1ccccc1
InChIInChI=1S/C11H9ClO7/c12-19-11(10(17)18,8(14)9(15)16)7(13)6-4-2-1-3-5-6/h1-5,8,14H,(H,15,16)(H,17,18)
InChIKeyQTFFLUFLIBXOJC-UHFFFAOYSA-N
XLogP0.31
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.64
LogP ≤ 50.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-benzoyl-2-benzoyloxy-3-hydroxybutanedioic acid;2,3-dihydroxybutanedioic acid
CID 68754441
2-benzoyl-2-benzoyloxy-3-hydroxybutanedioic acid;3-hydroxy-4-(trimethylazaniumyl)butanoate
CID 70363077
(3R)-3-benzoyl-3-benzoyloxy-2-hydroxy-4-methylperoxy-4-oxobutanoic acid
CID 174728342
(2S,3S)-3-benzoyl-4-benzoyloxy-2,3-dihydroxy-4-oxobutanoic acid
CID 87139613
potassium (2R,3S)-2-benzoyl-2,3,4-trihydroxy-4-oxobutanoate
CID 67717509
(2S,3S)-2,3-dibenzoyl-2,3-dihydroxybutanedioic acid;hydrate
CID 130366077
2-chloro-1,2,2-triphenylethanone
CID 11301235
benzoic acid;zinc;hydrate
CID 70433930
benzoic acid;carbanide;zinc
CID 174738892
(2S,3R)-2-(4-chlorobenzoyl)-2,3-dihydroxybutanedioic acid
CID 175754690
3-hydroxy-2-phenoxy-2-phenylbutanedioic acid
CID 70563438
CID 57211596
CID 57211596

Frequently Asked Questions

What is the IUPAC name of 2-benzoyl-2-chlorooxy-3-hydroxybutanedioic acid?
The IUPAC name of 2-benzoyl-2-chlorooxy-3-hydroxybutanedioic acid (CID 174835503) is 2-benzoyl-2-chlorooxy-3-hydroxybutanedioic acid.
What is the SMILES notation for 2-benzoyl-2-chlorooxy-3-hydroxybutanedioic acid?
The canonical SMILES for 2-benzoyl-2-chlorooxy-3-hydroxybutanedioic acid is O=C(O)C(O)C(OCl)(C(=O)O)C(=O)c1ccccc1.
What is the InChIKey of 2-benzoyl-2-chlorooxy-3-hydroxybutanedioic acid?
The InChIKey is QTFFLUFLIBXOJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClO7/c12-19-11(10(17)18,8(14)9(15)16)7(13)6-4-2-1-3-5-6/h1-5,8,14H,(H,15,16)(H,17,18).
What are the key properties of 2-benzoyl-2-chlorooxy-3-hydroxybutanedioic acid?
2-benzoyl-2-chlorooxy-3-hydroxybutanedioic acid has a molecular weight of 288.64 g/mol, XLogP of 0.31, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzoyl-2-chlorooxy-3-hydroxybutanedioic acid is sourced from PubChem (CID 174835503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).