(2S)-2-chloro-2-[(2R)-5-oxo-2H-furan-2-yl]acetic acid

C6H5ClO4 — CID 70789258

IUPAC(2S)-2-chloro-2-[(2R)-5-oxo-2H-furan-2-yl]acetic acid
SMILESO=C1C=C[C@H]([C@H](Cl)C(=O)O)O1
InChIInChI=1S/C6H5ClO4/c7-5(6(9)10)3-1-2-4(8)11-3/h1-3,5H,(H,9,10)/t3-,5+/m1/s1
InChIKeyKGCZGOVWTWDEQD-WUJLRWPWSA-N
MW176.55 g/mol
LogP0.16
Rot. Bonds2

About (2S)-2-chloro-2-[(2R)-5-oxo-2H-furan-2-yl]acetic acid

(2S)-2-chloro-2-[(2R)-5-oxo-2H-furan-2-yl]acetic acid (PubChem CID 70789258) has the molecular formula C6H5ClO4 and a molecular weight of 176.55 g/mol. Its IUPAC name is (2S)-2-chloro-2-[(2R)-5-oxo-2H-furan-2-yl]acetic acid.

Molecular Properties

Compound Name(2S)-2-chloro-2-[(2R)-5-oxo-2H-furan-2-yl]acetic acid
PubChem CID70789258
Molecular FormulaC6H5ClO4
Molecular Weight176.55 g/mol
Exact Mass175.99
IUPAC Name(2S)-2-chloro-2-[(2R)-5-oxo-2H-furan-2-yl]acetic acid
SMILESO=C1C=C[C@H]([C@H](Cl)C(=O)O)O1
InChIInChI=1S/C6H5ClO4/c7-5(6(9)10)3-1-2-4(8)11-3/h1-3,5H,(H,9,10)/t3-,5+/m1/s1
InChIKeyKGCZGOVWTWDEQD-WUJLRWPWSA-N
XLogP0.16
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.55
LogP ≤ 50.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2S)-2-chloro-2-[(2R)-5-oxo-2H-furan-2-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-chloro-2-[(2R)-5-oxo-2H-furan-2-yl]acetic acid?
The IUPAC name of (2S)-2-chloro-2-[(2R)-5-oxo-2H-furan-2-yl]acetic acid (CID 70789258) is (2S)-2-chloro-2-[(2R)-5-oxo-2H-furan-2-yl]acetic acid.
What is the SMILES notation for (2S)-2-chloro-2-[(2R)-5-oxo-2H-furan-2-yl]acetic acid?
The canonical SMILES for (2S)-2-chloro-2-[(2R)-5-oxo-2H-furan-2-yl]acetic acid is O=C1C=C[C@H]([C@H](Cl)C(=O)O)O1.
What is the InChIKey of (2S)-2-chloro-2-[(2R)-5-oxo-2H-furan-2-yl]acetic acid?
The InChIKey is KGCZGOVWTWDEQD-WUJLRWPWSA-N. The full InChI is InChI=1S/C6H5ClO4/c7-5(6(9)10)3-1-2-4(8)11-3/h1-3,5H,(H,9,10)/t3-,5+/m1/s1.
What are the key properties of (2S)-2-chloro-2-[(2R)-5-oxo-2H-furan-2-yl]acetic acid?
(2S)-2-chloro-2-[(2R)-5-oxo-2H-furan-2-yl]acetic acid has a molecular weight of 176.55 g/mol, XLogP of 0.16, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-chloro-2-[(2R)-5-oxo-2H-furan-2-yl]acetic acid is sourced from PubChem (CID 70789258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).