(2S,3R)-2-(4-chlorobenzoyl)-2,3-dihydroxybutanedioic acid

C11H9ClO7 — CID 175754690

IUPAC(2S,3R)-2-(4-chlorobenzoyl)-2,3-dihydroxybutanedioic acid
SMILESO=C(O)[C@H](O)[C@@](O)(C(=O)O)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C11H9ClO7/c12-6-3-1-5(2-4-6)7(13)11(19,10(17)18)8(14)9(15)16/h1-4,8,14,19H,(H,15,16)(H,17,18)/t8-,11+/m0/s1
InChIKeyBPYBEJOOKXSVGE-GZMMTYOYSA-N
MW288.64 g/mol
LogP-0.22
Rot. Bonds5

About (2S,3R)-2-(4-chlorobenzoyl)-2,3-dihydroxybutanedioic acid

(2S,3R)-2-(4-chlorobenzoyl)-2,3-dihydroxybutanedioic acid (PubChem CID 175754690) has the molecular formula C11H9ClO7 and a molecular weight of 288.64 g/mol. Its IUPAC name is (2S,3R)-2-(4-chlorobenzoyl)-2,3-dihydroxybutanedioic acid.

Molecular Properties

Compound Name(2S,3R)-2-(4-chlorobenzoyl)-2,3-dihydroxybutanedioic acid
PubChem CID175754690
Molecular FormulaC11H9ClO7
Molecular Weight288.64 g/mol
Exact Mass288.00
IUPAC Name(2S,3R)-2-(4-chlorobenzoyl)-2,3-dihydroxybutanedioic acid
SMILESO=C(O)[C@H](O)[C@@](O)(C(=O)O)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C11H9ClO7/c12-6-3-1-5(2-4-6)7(13)11(19,10(17)18)8(14)9(15)16/h1-4,8,14,19H,(H,15,16)(H,17,18)/t8-,11+/m0/s1
InChIKeyBPYBEJOOKXSVGE-GZMMTYOYSA-N
XLogP-0.22
TPSA132.13 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.64
LogP ≤ 5-0.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-(4-chlorobenzoyl)-2,3-dihydroxybutanedioic acid?
The IUPAC name of (2S,3R)-2-(4-chlorobenzoyl)-2,3-dihydroxybutanedioic acid (CID 175754690) is (2S,3R)-2-(4-chlorobenzoyl)-2,3-dihydroxybutanedioic acid.
What is the SMILES notation for (2S,3R)-2-(4-chlorobenzoyl)-2,3-dihydroxybutanedioic acid?
The canonical SMILES for (2S,3R)-2-(4-chlorobenzoyl)-2,3-dihydroxybutanedioic acid is O=C(O)[C@H](O)[C@@](O)(C(=O)O)C(=O)c1ccc(Cl)cc1.
What is the InChIKey of (2S,3R)-2-(4-chlorobenzoyl)-2,3-dihydroxybutanedioic acid?
The InChIKey is BPYBEJOOKXSVGE-GZMMTYOYSA-N. The full InChI is InChI=1S/C11H9ClO7/c12-6-3-1-5(2-4-6)7(13)11(19,10(17)18)8(14)9(15)16/h1-4,8,14,19H,(H,15,16)(H,17,18)/t8-,11+/m0/s1.
What are the key properties of (2S,3R)-2-(4-chlorobenzoyl)-2,3-dihydroxybutanedioic acid?
(2S,3R)-2-(4-chlorobenzoyl)-2,3-dihydroxybutanedioic acid has a molecular weight of 288.64 g/mol, XLogP of -0.22, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-(4-chlorobenzoyl)-2,3-dihydroxybutanedioic acid is sourced from PubChem (CID 175754690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).