2-[(2R)-2-chloro-5-oxofuran-2-yl]acetic acid

C6H5ClO4 — CID 25244291

IUPAC2-[(2R)-2-chloro-5-oxofuran-2-yl]acetic acid
SMILESO=C(O)C[C@@]1(Cl)C=CC(=O)O1
InChIInChI=1S/C6H5ClO4/c7-6(3-4(8)9)2-1-5(10)11-6/h1-2H,3H2,(H,8,9)/t6-/m1/s1
InChIKeyWGZZDRVKIXVYEI-ZCFIWIBFSA-N
MW176.56 g/mol
LogP0.51
Rot. Bonds2

About 2-[(2R)-2-chloro-5-oxofuran-2-yl]acetic acid

2-[(2R)-2-chloro-5-oxofuran-2-yl]acetic acid (PubChem CID 25244291) has the molecular formula C6H5ClO4 and a molecular weight of 176.56 g/mol. Its IUPAC name is 2-[(2R)-2-chloro-5-oxofuran-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2R)-2-chloro-5-oxofuran-2-yl]acetic acid
PubChem CID25244291
Molecular FormulaC6H5ClO4
Molecular Weight176.56 g/mol
Exact Mass175.99
IUPAC Name2-[(2R)-2-chloro-5-oxofuran-2-yl]acetic acid
SMILESO=C(O)C[C@@]1(Cl)C=CC(=O)O1
InChIInChI=1S/C6H5ClO4/c7-6(3-4(8)9)2-1-5(10)11-6/h1-2H,3H2,(H,8,9)/t6-/m1/s1
InChIKeyWGZZDRVKIXVYEI-ZCFIWIBFSA-N
XLogP0.51
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.56
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(R)-(2-chloro-5-oxo-2,5-dihydro-2-furyl)acetate
CID 25244290
2,5-Dihydro-5-oxo-2-furanacetic acid
CID 542
2,4-Dichloro-5-oxo-2,5-dihydro-2-furylacetate
CID 21145098
(S)-5-oxo-2,5-dihydro-2-furylacetic acid
CID 10931527
2-(2-Chloro-4-methyl-5-oxofuran-2-yl)acetate
CID 102515284
(2s)-2-Chloranyl-2-[(2r)-5-Oxidanylidene-2h-Furan-2-Yl]ethanoic Acid
CID 70789258
2-Chloromuconolactone
CID 3018678
4-Fluoromuconolactone
CID 9543392
5-Chloromuconolactone
CID 44146649
(R)-5-oxo-2,5-dihydro-2-furylacetic acid
CID 12823749
4-Carboxymethyl-2-chloro-4-methylbut-2-en-4-olide
CID 25201475
(2-Chloro-5-oxo-2,5-dihydro-2-furyl)acetic acid
CID 35

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-2-chloro-5-oxofuran-2-yl]acetic acid?
The IUPAC name of 2-[(2R)-2-chloro-5-oxofuran-2-yl]acetic acid (CID 25244291) is 2-[(2R)-2-chloro-5-oxofuran-2-yl]acetic acid.
What is the SMILES notation for 2-[(2R)-2-chloro-5-oxofuran-2-yl]acetic acid?
The canonical SMILES for 2-[(2R)-2-chloro-5-oxofuran-2-yl]acetic acid is O=C(O)C[C@@]1(Cl)C=CC(=O)O1.
What is the InChIKey of 2-[(2R)-2-chloro-5-oxofuran-2-yl]acetic acid?
The InChIKey is WGZZDRVKIXVYEI-ZCFIWIBFSA-N. The full InChI is InChI=1S/C6H5ClO4/c7-6(3-4(8)9)2-1-5(10)11-6/h1-2H,3H2,(H,8,9)/t6-/m1/s1.
What are the key properties of 2-[(2R)-2-chloro-5-oxofuran-2-yl]acetic acid?
2-[(2R)-2-chloro-5-oxofuran-2-yl]acetic acid has a molecular weight of 176.56 g/mol, XLogP of 0.51, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-2-chloro-5-oxofuran-2-yl]acetic acid is sourced from PubChem (CID 25244291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).