2-[(2S)-4-chloro-5-oxo-2H-furan-2-yl]acetate

C6H4ClO4- — CID 25201600

IUPAC2-[(2S)-4-chloro-5-oxo-2H-furan-2-yl]acetate
SMILESO=C([O-])C[C@H]1C=C(Cl)C(=O)O1
InChIInChI=1S/C6H5ClO4/c7-4-1-3(2-5(8)9)11-6(4)10/h1,3H,2H2,(H,8,9)/p-1/t3-/m1/s1
InChIKeyZPMJDSJYHGOBBW-GSVOUGTGSA-M
MW175.55 g/mol
LogP-0.83
Rot. Bonds2

About 2-[(2S)-4-chloro-5-oxo-2H-furan-2-yl]acetate

2-[(2S)-4-chloro-5-oxo-2H-furan-2-yl]acetate (PubChem CID 25201600) has the molecular formula C6H4ClO4- and a molecular weight of 175.55 g/mol. Its IUPAC name is 2-[(2S)-4-chloro-5-oxo-2H-furan-2-yl]acetate.

Molecular Properties

Compound Name2-[(2S)-4-chloro-5-oxo-2H-furan-2-yl]acetate
PubChem CID25201600
Molecular FormulaC6H4ClO4-
Molecular Weight175.55 g/mol
Exact Mass174.98
IUPAC Name2-[(2S)-4-chloro-5-oxo-2H-furan-2-yl]acetate
SMILESO=C([O-])C[C@H]1C=C(Cl)C(=O)O1
InChIInChI=1S/C6H5ClO4/c7-4-1-3(2-5(8)9)11-6(4)10/h1,3H,2H2,(H,8,9)/p-1/t3-/m1/s1
InChIKeyZPMJDSJYHGOBBW-GSVOUGTGSA-M
XLogP-0.83
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.55
LogP ≤ 5-0.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(R)-(2-chloro-5-oxo-2,5-dihydro-2-furyl)acetate
CID 25244290
(S)-5-oxo-2,5-dihydro-2-furylacetate
CID 20846022
2,4-Dichloro-5-oxo-2,5-dihydro-2-furylacetate
CID 21145098
Chloro(5-oxo-2,5-dihydrofuran-2-yl)acetate
CID 74427955
5-Oxo-2,5-dihydro-2-furylacetate
CID 23615314
2-chloro-2-(4-chloro-5-oxo-2H-furan-2-yl)acetate
CID 126961214
(2s)-2-Chloranyl-2-[(2r)-5-Oxidanylidene-2h-Furan-2-Yl]ethanoic Acid
CID 70789258
2-Chloromuconolactone
CID 3018678
2-Chloro-4-fluoromuconolactone
CID 44123353
5-Chloromuconolactone
CID 44146649
2-Chloro-4-methyl-muconolactone
CID 25201474
2,4-Dichloro-5-oxo-2,5-dihydro-2-furylacetic acid
CID 440410

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-chloro-5-oxo-2H-furan-2-yl]acetate?
The IUPAC name of 2-[(2S)-4-chloro-5-oxo-2H-furan-2-yl]acetate (CID 25201600) is 2-[(2S)-4-chloro-5-oxo-2H-furan-2-yl]acetate.
What is the SMILES notation for 2-[(2S)-4-chloro-5-oxo-2H-furan-2-yl]acetate?
The canonical SMILES for 2-[(2S)-4-chloro-5-oxo-2H-furan-2-yl]acetate is O=C([O-])C[C@H]1C=C(Cl)C(=O)O1.
What is the InChIKey of 2-[(2S)-4-chloro-5-oxo-2H-furan-2-yl]acetate?
The InChIKey is ZPMJDSJYHGOBBW-GSVOUGTGSA-M. The full InChI is InChI=1S/C6H5ClO4/c7-4-1-3(2-5(8)9)11-6(4)10/h1,3H,2H2,(H,8,9)/p-1/t3-/m1/s1.
What are the key properties of 2-[(2S)-4-chloro-5-oxo-2H-furan-2-yl]acetate?
2-[(2S)-4-chloro-5-oxo-2H-furan-2-yl]acetate has a molecular weight of 175.55 g/mol, XLogP of -0.83, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-4-chloro-5-oxo-2H-furan-2-yl]acetate is sourced from PubChem (CID 25201600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).